4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile

C13H17ClN4S — CID 106595938

IUPAC4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(N2CCCC(C3CCCN3)C2)nc1Cl
InChIInChI=1S/C13H17ClN4S/c14-12-11(7-15)19-13(17-12)18-6-2-3-9(8-18)10-4-1-5-16-10/h9-10,16H,1-6,8H2
InChIKeyGKOOYWSLHSNVTN-UHFFFAOYSA-N
MW296.83 g/mol
LogP2.64
Rot. Bonds2

About 4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile

4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile (PubChem CID 106595938) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile
PubChem CID106595938
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(N2CCCC(C3CCCN3)C2)nc1Cl
InChIInChI=1S/C13H17ClN4S/c14-12-11(7-15)19-13(17-12)18-6-2-3-9(8-18)10-4-1-5-16-10/h9-10,16H,1-6,8H2
InChIKeyGKOOYWSLHSNVTN-UHFFFAOYSA-N
XLogP2.64
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[3-(methylamino)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
CID 106595966
4,5-dimethyl-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole
CID 65168397
6-(3-pyrrolidin-2-ylpiperidin-1-yl)pyridine-2-carbonitrile
CID 64587185
4-chloro-2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-5-carbonitrile
CID 130174606
4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile
CID 130621289
4-ethyl-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole
CID 62961567
2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile
CID 114884716
1-(1-cyclopentylimidazol-2-yl)-3-pyrrolidin-2-ylpiperidine
CID 106551969
5-chloro-4-(3-pyrrolidin-2-ylpiperidin-1-yl)-1H-pyridazin-6-one
CID 80746634
4-methyl-2-(3-pyrrolidin-2-ylpiperidin-1-yl)pyrimidine
CID 62958401
3-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,2,4-benzotriazine
CID 103204630
4-chloro-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile
CID 106596041

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile (CID 106595938) is 4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile is N#Cc1sc(N2CCCC(C3CCCN3)C2)nc1Cl.
What is the InChIKey of 4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile?
The InChIKey is GKOOYWSLHSNVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c14-12-11(7-15)19-13(17-12)18-6-2-3-9(8-18)10-4-1-5-16-10/h9-10,16H,1-6,8H2.
What are the key properties of 4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile has a molecular weight of 296.83 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106595938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).