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Chemical ID: 4481742

CC1CCN(CC1)C(=S)c2ccc(cc2)OCC(=O)NCc3ccccc3

Chemical ID:

4481742

Name [?]:

N-benzyl-2-[4-[(4-methyl-1-piperidyl)carbothioyl]phenoxy]-acetamide

SMILES [?]:

CC1CCN(CC1)C(=S)c2ccc(cc2)OCC(=O)NCc3ccccc3

InChi [?]:

InChI=1/C22H26N2O2S/c1-17-11-13-24(14-12-17)22(27)19-7-9-20(10-8-19)26-16-21(25)23-15-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,25,24,26,23,27,11,15,12,14,3,7,4,6,21,17,2,22,10,13,18,8,20,5,19,16,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:27nCCCCNCCCSCCCCCCOCCONCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₂O₂S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6436
Area:	630.105
Solvation:	-4.10897
Coulombic:	-38.5712

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	382.52
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.67
LogP (Chemaxon):	3.42

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