Chemical ID: 3920477

CC(C)(C)N(Cc1ccccc1)C(=O)CSc2nc(cc(n2)O)c3ccccc3
Chemical ID:
3920477
Name [?]:
N-benzyl-2-(4-hydroxy-6-phenyl-pyrimidin-2-yl)sulfanyl-N-tert-butyl-acetamide
SMILES [?]:
CC(C)(C)N(Cc1ccccc1)C(=O)CSc2nc(cc(n2)O)c3ccccc3
InChi [?]:
InChI=1/C23H25N3O2S/c1-23(2,3)26(15-17-10-6-4-7-11-17)21(28)16-29-22-24-19(14-20(27)25-22)18-12-8-5-9-13-18/h4-14H,15-16H2,1-3H3,(H,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,3,4,10,27,9,11,26,28,8,12,25,29,20,6,15,7,24,19,21,13,17,2,18,22,5,23,14,16/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCNCCCCCCCCOCSCNCCCNOCCCCCC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;d10;d7s11;s5;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s21;s19;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H25N3O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.1105
Area:628.239
Solvation:-3.59547
Coulombic:-47.3247
Bond Count [?]
All:31
Single:21
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:407.53
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.97
LogP (Chemaxon):5.2

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Descriptor Annotations

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