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Chemical ID: 4247920

c1ccc(cc1)CC(=O)Nc2ccc(cc2)N3CCN(CC3)C(=O)c4cccs4

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value