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Chemical ID: 3896387

Chemical ID:

3896387

Name [?]:

2-cyclohexylamino-N-(2-thienylmethyl)pyridine-3-carboxamide

SMILES [?]:

c1cc(c(nc1)NC2CCCCC2)C(=O)NCc3cccs3

InChi [?]:

InChI=1/C17H21N3OS/c21-17(19-12-14-8-5-11-22-14)15-9-4-10-18-16(15)20-13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7,12H2,(H,18,20)(H,19,21)

InChi Info:

AuxInfo=1/1/N:11,10,12,1,20,9,13,19,2,6,21,17,8,18,3,4,14,5,16,7,15,22/E:(2,3)(6,7)/rA:22nCCCCNCNCCCCCCCONCCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s3;d14;s14;s16;s17;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁N₃OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8734
Area:	532.576
Solvation:	-2.441
Coulombic:	-40.5305

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	315.434
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.58
LogP (Chemaxon):	3.33

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value