Chemical ID: 3946095

CC(C)c1ccc(cc1)N(CC(=O)NCCc2ccccc2)C(=O)c3csnn3
Chemical ID:
3946095
Name [?]:
N-(4-isopropylphenyl)-N-(phenethylcarbamoylmethyl)thiadiazole-4-carboxamide
SMILES [?]:
CC(C)c1ccc(cc1)N(CC(=O)NCCc2ccccc2)C(=O)c3csnn3
InChi [?]:
InChI=1/C22H24N4O2S/c1-16(2)18-8-10-19(11-9-18)26(22(28)20-15-29-25-24-20)14-21(27)23-13-12-17-6-4-3-5-7-17/h3-11,15-16H,12-14H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,3,20,19,21,18,22,5,9,6,8,16,15,11,26,2,17,4,7,25,12,23,14,29,28,10,13,24,27/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29nCCCCCCCCCNCCONCCCCCCCCCOCCSNN/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s10;d23;s23;d25;s26;s27;s25d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H24N4O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.5762
Area:644.845
Solvation:-3.54497
Coulombic:-42.6019
Bond Count [?]
All:31
Single:21
Double:10
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:408.518
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.37
LogP (Chemaxon):3.42

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Descriptor Annotations

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