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Chemical ID: 6025439
Chemical ID:
6025439
Name [?]:
N-allyl-N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-cyclopentyl-propanamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CC=C)C(=O)CCC3CCCC3
InChi [?]:
InChI=1/C26H34N2O2S/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/h3-6,11-12,15,17,22H,1,7-10,13-14,16,18-20H2,2H3
InChi Info:
AuxInfo=1/0/N:22,1,21,13,12,14,29,30,28,31,11,15,26,25,3,20,4,9,7,18,2,27,10,6,23,16,19,8,24,17,5/E:(5,6)(7,8)(9,10)(11,12)/rA:31nCCCCSCCNCCCCCCCCOCNCCCCOCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;d21;s19;d23;s23;s25;s26;s27;s28;s29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H34N2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2891 |
Area: | 683.193 |
Solvation: | -3.79069 |
Coulombic: | -36.7956 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 438.626 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.1 |
LogP (Chemaxon): | 4.85 |
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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