ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3939055

Chemical ID:

3939055

Name [?]:

N-(9-cyclohexyl-9-azabicyclo[3.3.1]non-7-yl)thiophene-2-carboxamide

SMILES [?]:

c1cc(sc1)C(=O)NC2CC3CCCC(C2)N3C4CCCCC4

InChi [?]:

InChI=1/C19H28N2OS/c22-19(18-10-5-11-23-18)20-14-12-16-8-4-9-17(13-14)21(16)15-6-2-1-3-7-15/h5,10-11,14-17H,1-4,6-9,12-13H2,(H,20,22)

InChi Info:

AuxInfo=1/1/N:21,20,22,13,1,19,23,12,14,2,5,10,16,9,18,11,15,3,6,8,17,7,4/E:(2,3)(6,7)(8,9)(12,13)(16,17)/rA:23cCCCSCCONCCCCCCCCNCCCCCC/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;s10;s11;s12;s13;s14;s9s15;s11s15;s17;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₈N₂OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	2

ZAP Information [?]

Total:	11.5134
Area:	523.581
Solvation:	-1.57611
Coulombic:	-29.0219

Bond Count [?]

All:	26
Single:	23
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	332.504
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.61
LogP (Chemaxon):	2.78

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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