Chemical ID: 6025439

Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CC=C)C(=O)CCC3CCCC3
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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