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Chemical ID: 5920822
Chemical ID:
5920822
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-cyclohexyl-3-phenyl-propanamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C4CCCCC4)C(=O)CCc5ccccc5
InChi [?]:
InChI=1/C31H36N2O4S/c1-23-16-17-38-29(23)20-32(19-25-12-14-27-28(18-25)37-22-36-27)31(35)21-33(26-10-6-3-7-11-26)30(34)15-13-24-8-4-2-5-9-24/h2,4-5,8-9,12,14,16-18,26H,3,6-7,10-11,13,15,19-22H2,1H3
InChi Info:
AuxInfo=1/0/N:1,36,26,35,37,25,27,34,38,24,28,11,32,12,31,3,4,15,9,7,21,17,2,33,10,23,13,14,6,29,19,8,22,30,20,18,16,5/E:(4,5)(6,7)(8,9)(10,11)/rA:38nCCCCSCCNCCCCCCCOCOCOCNCCCCCCCOCCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s25;s26;s23s27;s22;d29;s29;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H36N2O4S |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5416 |
Area: | 760.65 |
Solvation: | -5.47465 |
Coulombic: | -51.6218 |
Bond Count [?]
All: | 42 |
Single: | 32 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 532.695 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.08 |
LogP (Chemaxon): | 5.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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