Chemical ID: 3954254

CC(C)(C)NC(=O)CSc1nnc(n1C2CCCCC2)Cc3ccc4c(c3)OCO4
Chemical ID:
3954254
Name [?]:
2-[[5-(benzo[1,3]dioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-acetamide
SMILES [?]:
CC(C)(C)NC(=O)CSc1nnc(n1C2CCCCC2)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C22H30N4O3S/c1-22(2,3)23-20(27)13-30-21-25-24-19(26(21)16-7-5-4-6-8-16)12-15-9-10-17-18(11-15)29-14-28-17/h9-11,16H,4-8,12-14H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,3,4,18,17,19,16,20,23,24,27,21,8,29,22,15,25,26,13,6,10,2,5,12,11,14,7,30,28,9/E:(1,2,3)(5,6)(7,8)/rA:30nCCCCNCOCSCNNCNCCCCCCCCCCCCCOCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;s16;s17;s18;s15s19;s13;s21;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H30N4O3S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.9455
Area:646.03
Solvation:-4.20529
Coulombic:-49.1406
Bond Count [?]
All:33
Single:27
Double:6
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:430.565
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.66
LogP (Chemaxon):3.08

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Descriptor Annotations

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