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Chemical ID: 5542505
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
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Experimental Annotations
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Descriptor Annotations
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