Chemical ID: 5992816

CCc1ccc(cc1)C(=O)NC(C(C)CC)C(=O)Nc2nnc(s2)c3ccc4c(c3)OCO4
Chemical ID:
5992816
Name [?]:
N-[1-[(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-butyl]-4-ethyl-benzamide
SMILES [?]:
CCc1ccc(cc1)C(=O)NC(C(C)CC)C(=O)Nc2nnc(s2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C24H26N4O4S/c1-4-14(3)20(25-21(29)16-8-6-15(5-2)7-9-16)22(30)26-24-28-27-23(33-24)17-10-11-18-19(12-17)32-13-31-18/h6-12,14,20H,4-5,13H2,1-3H3,(H,25,29)(H,26,28,30)
InChi Info:
AuxInfo=1/1/N:16,1,14,15,2,4,8,5,7,26,27,30,32,13,3,6,25,28,29,12,9,17,23,20,11,19,22,21,10,18,33,31,24/E:(6,7)(8,9)/rA:33cCCCCCCCCCONCCCCCCONCNNCSCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s13;s15;s12;d17;s17;s19;d20;s21;d22;s20s23;s23;s25;d26;s27;d28;d25s29;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H26N4O4S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:2
ZAP Information [?]
Total:12.7244
Area:708.004
Solvation:-4.97574
Coulombic:-65.5474
Bond Count [?]
All:36
Single:26
Double:10
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:466.554
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:5.76
LogP (Chemaxon):4.59

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