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Chemical ID: 6024109
Chemical ID:
6024109
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
SMILES [?]:
Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CCOC)C(=O)C3CCCC3
InChi [?]:
InChI=1/C27H38N2O5S/c1-20-12-16-35-25(20)18-28(13-11-21-9-10-23(33-3)24(17-21)34-4)26(30)19-29(14-15-32-2)27(31)22-7-5-6-8-22/h9-10,12,16-17,22H,5-8,11,13-15,18-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,20,18,33,34,32,35,12,13,10,3,9,25,26,4,16,7,23,2,11,31,14,15,6,21,29,8,24,22,30,27,19,17,5/E:(5,6)(7,8)/rA:35nCCCCSCCNCCCCCCCCOCOCCOCNCCOCCOCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;d21;s21;s23;s24;s25;s26;s27;s24;d29;s29;s31;s32;s33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H38N2O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.77034 |
Area: | 729.956 |
Solvation: | -9.47857 |
Coulombic: | -53.5009 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 502.667 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.67 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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