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Chemical ID: 5901954
Chemical ID:
5901954
Name [?]:
N-[4-(4-cyclohexylcarbonylpiperazin-1-yl)phenyl]-2-phenylsulfanyl-acetamide
SMILES [?]:
c1ccc(cc1)SCC(=O)Nc2ccc(cc2)N3CCN(CC3)C(=O)C4CCCCC4
InChi [?]:
InChI=1/C25H31N3O2S/c29-24(19-31-23-9-5-2-6-10-23)26-21-11-13-22(14-12-21)27-15-17-28(18-16-27)25(30)20-7-3-1-4-8-20/h2,5-6,9-14,20H,1,3-4,7-8,15-19H2,(H,26,29)
InChi Info:
AuxInfo=1/1/N:29,1,28,30,2,6,27,31,3,5,13,17,14,16,19,23,20,22,8,26,12,15,4,9,24,11,18,21,10,25,7/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:31nCCCCCCSCCONCCCCCCNCCNCCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s21;s18s22;s21;d24;s24;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H31N3O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.53 |
Area: | 684.036 |
Solvation: | -4.5709 |
Coulombic: | -44.0102 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 437.599 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.79 |
LogP (Chemaxon): | 4.71 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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