Chemical ID: 5926888

CCC(C)N(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Cl)C(=O)c3ccc(cc3)C(C)(C)C
Chemical ID:
5926888
Name [?]:
N-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-N-sec-butyl-4-tert-butyl-benzamide
SMILES [?]:
CCC(C)N(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Cl)C(=O)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C26H31ClN4O2S/c1-6-17(2)31(24(33)19-7-11-20(12-8-19)26(3,4)5)16-15-22(32)28-25-30-29-23(34-25)18-9-13-21(27)14-10-18/h7-14,17H,6,15-16H2,1-5H3,(H,28,30,32)
InChi Info:
AuxInfo=1/1/N:1,4,32,33,34,2,26,30,17,21,27,29,18,20,7,6,3,16,25,28,19,8,14,23,11,31,22,10,13,12,5,9,24,15/E:(3,4,5)(7,8)(9,10)(11,12)(13,14)/rA:34cCCCCNCCCONCNNCSCCCCCCClCOCCCCCCCCCC/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s19;s5;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H31ClN4O2S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:15.3068
Area:768.337
Solvation:-3.90161
Coulombic:-45.2184
Bond Count [?]
All:36
Single:26
Double:10
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:499.069
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:7.33
LogP (Chemaxon):6.04

Name Annotations

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Descriptor Annotations

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