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Chemical ID: 5891025

CC1CCN(CC1)c2ccc(cc2C(=O)NCc3ccccc3)NC(=O)c4cccs4

Chemical ID:

5891025

Name [?]:

N-[3-(benzylcarbamoyl)-4-(4-methyl-1-piperidyl)-phenyl]thiophene-2-carboxamide

SMILES [?]:

CC1CCN(CC1)c2ccc(cc2C(=O)NCc3ccccc3)NC(=O)c4cccs4

InChi [?]:

InChI=1/C25H27N3O2S/c1-18-11-13-28(14-12-18)22-10-9-20(27-25(30)23-8-5-15-31-23)16-21(22)24(29)26-17-19-6-3-2-4-7-19/h2-10,15-16,18H,11-14,17H2,1H3,(H,26,29)(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,29,19,23,28,10,9,3,7,4,6,30,12,17,2,18,11,13,8,27,14,25,16,24,5,15,26,31/E:(3,4)(6,7)(11,12)(13,14)/rA:31nCCCCNCCCCCCCCCONCCCCCCCNCOCCCCS/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s11;s24;d25;s25;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₃O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4226
Area:	683.358
Solvation:	-3.66139
Coulombic:	-51.5773

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	433.567
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.71
LogP (Chemaxon):	4.51

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