Chemical ID: 5890029

CC(C)CNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)c4cccs4
Chemical ID:
5890029
Name [?]:
N-[3-(isobutylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-phenyl]thiophene-2-carboxamide
SMILES [?]:
CC(C)CNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)c4cccs4
InChi [?]:
InChI=1/C27H32N4O3S/c1-19(2)18-28-26(32)21-17-20(29-27(33)25-9-6-16-35-25)10-11-22(21)30-12-14-31(15-13-30)23-7-4-5-8-24(23)34-3/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,28,32)(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,3,27,22,23,33,21,24,32,11,12,15,19,16,18,34,9,4,2,10,8,13,20,25,31,6,29,5,28,14,17,7,30,26,35/E:(1,2)(12,13)(14,15)/rA:35nCCCCNCOCCCCCCNCCNCCCCCCCCOCNCOCCCCS/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s25;s26;s10;s28;d29;s29;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H32N4O3S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:12.9552
Area:757.813
Solvation:-5.99011
Coulombic:-63.9277
Bond Count [?]
All:38
Single:28
Double:10
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:492.634
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:4.44
LogP (Chemaxon):4.6

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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