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Chemical ID: 5892428
Chemical ID:
5892428
Name [?]:
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylcarbonyl-phenyl]thiophene-2-carboxamide
SMILES [?]:
COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)N4CCCC4)NC(=O)c5cccs5
InChi [?]:
InChI=1/C27H30N4O3S/c1-34-24-8-3-2-7-23(24)30-16-14-29(15-17-30)22-11-10-20(28-26(32)25-9-6-18-35-25)19-21(22)27(33)31-12-4-5-13-31/h2-3,6-11,18-19H,4-5,12-17H2,1H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,6,5,25,26,33,7,4,32,17,16,24,27,11,13,10,14,34,19,18,20,15,8,3,31,29,21,28,12,9,23,30,22,2,35/E:(4,5)(12,13)(14,15)(16,17)/rA:35nCOCCCCCCNCCNCCCCCCCCCONCCCCNCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s20;d21;s21;s23;s24;s25;s23s26;s18;s28;d29;s29;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N4O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2149 |
Area: | 730.691 |
Solvation: | -6.05235 |
Coulombic: | -58.9069 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 490.618 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.01 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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