Chemical ID: 5916858

CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2ccc(s2)C)C(=O)C(C)(C)CCl
Chemical ID:
5916858
Name [?]:
N-butyl-3-chloro-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-2,2-dimethyl-propanamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2ccc(s2)C)C(=O)C(C)(C)CCl
InChi [?]:
InChI=1/C27H39ClN2O4S/c1-7-8-14-30(26(32)27(3,4)19-28)18-25(31)29(17-22-11-9-20(2)35-22)15-13-21-10-12-23(33-5)24(16-21)34-6/h9-12,16H,7-8,13-15,17-19H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,28,32,33,21,19,2,3,25,13,24,14,11,4,10,17,22,6,34,26,12,23,15,16,7,29,31,35,9,5,8,30,20,18,27/E:(3,4)/rA:35nCCCCNCCONCCCCCCCCOCOCCCCCCSCCOCCCCCl/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;s26;s5;d29;s29;s31;s31;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H39ClN2O4S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:12.4805
Area:781.856
Solvation:-7.06589
Coulombic:-48.5711
Bond Count [?]
All:36
Single:29
Double:7
Rotors:16
Chiral:0
Rigid Segments:12
Chemical Properties
Molecular Weight:523.128
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.66
LogP (Chemaxon):4.55

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Descriptor Annotations

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