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Chemical ID: 4247920
Chemical ID:
4247920
Name [?]:
2-phenyl-N-[4-[4-(2-thienylcarbonyl)piperazin-1-yl]phenyl]-acetamide
SMILES [?]:
c1ccc(cc1)CC(=O)Nc2ccc(cc2)N3CCN(CC3)C(=O)c4cccs4
InChi [?]:
InChI=1/C23H23N3O2S/c27-22(17-18-5-2-1-3-6-18)24-19-8-10-20(11-9-19)25-12-14-26(15-13-25)23(28)21-7-4-16-29-21/h1-11,16H,12-15,17H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,27,3,5,26,12,16,13,15,18,22,19,21,28,7,4,11,14,25,8,23,10,17,20,9,24,29/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:29nCCCCCCCCONCCCCCCNCCNCCCOCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;s20;s17s21;s20;d23;s23;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.643 |
Area: | 629.725 |
Solvation: | -4.10017 |
Coulombic: | -45.4637 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.514 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.19 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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