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Chemical ID: 5916737
Chemical ID:
5916737
Name [?]:
N-butyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]cyclopentanecarboxamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C3CCCC3
InChi [?]:
InChI=1/C27H38N2O4S/c1-4-5-15-29(27(31)22-9-6-7-10-22)20-26(30)28(19-23-11-8-17-34-23)16-14-21-12-13-24(32-2)25(18-21)33-3/h8,11-13,17-18,22H,4-7,9-10,14-16,19-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,19,2,3,32,33,25,31,34,24,13,14,11,4,10,26,17,22,6,12,30,23,15,16,7,28,9,5,8,29,20,18,27/E:(6,7)(9,10)/rA:34nCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;s31;s32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H38N2O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6444 |
Area: | 751.347 |
Solvation: | -7.13931 |
Coulombic: | -48.3935 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 486.668 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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