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Chemical ID: 6210460
Chemical ID:
6210460
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-(cyclohexyl-(2-thienylmethyl)thiocarbamoyl)amino-acetamide
SMILES [?]:
c1cc(sc1)CN(C2CCCCC2)C(=S)NCC(=O)NCc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C22H27N3O3S2/c26-21(23-12-16-8-9-19-20(11-16)28-15-27-19)13-24-22(29)25(14-18-7-4-10-30-18)17-5-2-1-3-6-17/h4,7-11,17H,1-3,5-6,12-15H2,(H,23,26)(H,24,29)
InChi Info:
AuxInfo=1/1/N:11,10,12,1,9,13,2,23,24,5,27,21,17,6,29,22,8,3,25,26,18,14,20,16,7,19,30,28,15,4/E:(2,3)(5,6)/rA:30nCCCSCCNCCCCCCCSNCCONCCCCCCCOCO/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;s10;s11;s8s12;s7;d14;s14;s16;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N3O3S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7227 |
Area: | 668.996 |
Solvation: | -4.00224 |
Coulombic: | -59.3583 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 445.6 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.93 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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