ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3988572

Chemical ID:

3988572

Name [?]:

N-methyl-N-(1-methyl-4-piperidyl)-2-pyrrolidin-2-yl-thiazole-4-carboxamide

SMILES [?]:

CN1CCC(CC1)N(C)C(=O)c2csc(n2)C3CCCN3

InChi [?]:

InChI=1/C15H24N4OS/c1-18-8-5-11(6-9-18)19(2)15(20)13-10-21-14(17-13)12-4-3-7-16-12/h10-12,16H,3-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,9,19,18,4,6,20,3,7,13,5,17,12,15,10,21,16,2,8,11,14/E:(5,6)(8,9)/rA:21cCNCCCCCNCCOCCSCNCCCCN/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s8;d10;s10;d12;s13;s14;s12d15;s15;s17;s18;s19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₄N₄OS
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3402
Area:	502.196
Solvation:	-2.21469
Coulombic:	-37.4594

Bond Count [?]

All:	23
Single:	20
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	308.443
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	0.62
LogP (Chemaxon):	0.22

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