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Chemical ID: 5915005
Chemical ID:
5915005
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-(3-methoxypropyl)hexanamide
SMILES [?]:
CCCCCC(=O)N(CCCOC)CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2
InChi [?]:
InChI=1/C27H40N2O5S/c1-5-6-7-11-26(30)28(15-9-17-32-2)21-27(31)29(20-23-10-8-18-35-23)16-14-22-12-13-24(33-3)25(19-22)34-4/h8,10,12-13,18-19H,5-7,9,11,14-17,20-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,29,27,2,3,4,33,10,32,5,21,22,19,9,18,11,34,25,30,14,20,31,23,24,6,15,8,17,7,16,12,28,26,35/rA:35nCCCCCCONCCCOCCCONCCCCCCCCOCOCCCCCCS/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s12;s8;s14;d15;s15;s17;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s17;s30;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H40N2O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3848 |
Area: | 819.824 |
Solvation: | -9.11084 |
Coulombic: | -55.0739 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 19 |
Chiral: | 0 |
Rigid Segments: | 13 |
Chemical Properties
Molecular Weight: | 504.683 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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