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Chemical ID: 5901954

c1ccc(cc1)SCC(=O)Nc2ccc(cc2)N3CCN(CC3)C(=O)C4CCCCC4

Chemical ID:

5901954

Name [?]:

N-[4-(4-cyclohexylcarbonylpiperazin-1-yl)phenyl]-2-phenylsulfanyl-acetamide

SMILES [?]:

c1ccc(cc1)SCC(=O)Nc2ccc(cc2)N3CCN(CC3)C(=O)C4CCCCC4

InChi [?]:

InChI=1/C25H31N3O2S/c29-24(19-31-23-9-5-2-6-10-23)26-21-11-13-22(14-12-21)27-15-17-28(18-16-27)25(30)20-7-3-1-4-8-20/h2,5-6,9-14,20H,1,3-4,7-8,15-19H2,(H,26,29)

InChi Info:

AuxInfo=1/1/N:29,1,28,30,2,6,27,31,3,5,13,17,14,16,19,23,20,22,8,26,12,15,4,9,24,11,18,21,10,25,7/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:31nCCCCCCSCCONCCCCCCNCCNCCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s21;s18s22;s21;d24;s24;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₃O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.53
Area:	684.036
Solvation:	-4.5709
Coulombic:	-44.0102

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	437.599
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.79
LogP (Chemaxon):	4.71

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value