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Chemical ID: 6025323
Chemical ID:
6025323
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-cyclopentyl-N-propyl-propanamide
SMILES [?]:
CCCN(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)CCC3CCCC3
InChi [?]:
InChI=1/C26H36N2O2S/c1-3-16-27(25(29)14-13-22-9-7-8-10-22)20-26(30)28(18-23-11-5-4-6-12-23)19-24-21(2)15-17-31-24/h4-6,11-12,15,17,22H,3,7-10,13-14,16,18-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,13,12,14,29,30,28,31,11,15,26,25,19,3,20,9,16,5,18,27,10,17,23,6,4,8,24,7,21/E:(5,6)(7,8)(9,10)(11,12)/rA:31nCCCNCCONCCCCCCCCCCCCSCCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s18;s4;d23;s23;s25;s26;s27;s28;s29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H36N2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.857 |
Area: | 696.317 |
Solvation: | -3.55097 |
Coulombic: | -35.8132 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 440.642 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.27 |
LogP (Chemaxon): | 4.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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