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Chemical ID: 5890029
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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