Chemical ID: 5542505

CCCOc1ccc(cc1)NC(=O)CC2C(=O)N(C(=S)N2CCCN3CCC(CC3)C(=O)N)c4ccc(cc4)Cl
Chemical ID:
5542505
Name [?]:
1-[3-[3-(4-chlorophenyl)-4-oxo-5-[(4-propoxyphenyl)carbamoylmethyl]-2-thioxo-imidazolidin-1-yl]propyl]piperidine-4-carboxamide
SMILES [?]:
CCCOc1ccc(cc1)NC(=O)CC2C(=O)N(C(=S)N2CCCN3CCC(CC3)C(=O)N)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C29H36ClN5O4S/c1-2-18-39-24-10-6-22(7-11-24)32-26(36)19-25-28(38)35(23-8-4-21(30)5-9-23)29(40)34(25)15-3-14-33-16-12-20(13-17-33)27(31)37/h4-11,20,25H,2-3,12-19H2,1H3,(H2,31,37)(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,2,23,36,38,7,9,35,39,6,10,27,29,24,22,26,30,3,14,28,37,8,34,5,15,12,31,16,19,40,33,11,25,21,18,13,32,17,4,20/E:(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)/rA:40cCCCOCCCCCCNCOCCCONCSNCCCNCCCCCCONCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;d19;s15s19;s21;s22;s23;s24;s25;s26;s27;s28;s25s29;s28;d31;s31;s18;s34;d35;s36;d37;d34s38;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H36ClN5O4S
All Atoms:40
Heavy Atoms:40
Chiral Atoms:1
ZAP Information [?]
Total:15.3246
Area:879.847
Solvation:-6.67159
Coulombic:-80.7587
Bond Count [?]
All:43
Single:33
Double:10
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:586.146
H-Bond Donors:3
H-Bond Acceptors:9
XLogP:3.18
LogP (Chemaxon):3.31

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue