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

C8H8ClN3S — CID 130621289

IUPAC4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile
SMILESCC1CN(c2nc(Cl)c(C#N)s2)C1
InChIInChI=1S/C8H8ClN3S/c1-5-3-12(4-5)8-11-7(9)6(2-10)13-8/h5H,3-4H2,1H3
InChIKeyWNHXDHARUQJIIC-UHFFFAOYSA-N
MW213.69 g/mol
LogP2.12
Rot. Bonds1

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

4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile (PubChem CID 130621289) has the molecular formula C8H8ClN3S and a molecular weight of 213.69 g/mol. Its IUPAC name is 4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile
PubChem CID130621289
Molecular FormulaC8H8ClN3S
Molecular Weight213.69 g/mol
Exact Mass213.01
IUPAC Name4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile
SMILESCC1CN(c2nc(Cl)c(C#N)s2)C1
InChIInChI=1S/C8H8ClN3S/c1-5-3-12(4-5)8-11-7(9)6(2-10)13-8/h5H,3-4H2,1H3
InChIKeyWNHXDHARUQJIIC-UHFFFAOYSA-N
XLogP2.12
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[3-(methylamino)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
CID 106595966
4-chloro-2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-5-carbonitrile
CID 130174606
4-chloro-2-(2,5-dimethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile
CID 106596041
4-chloro-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole-5-carbonitrile
CID 106595938
2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbonitrile
CID 82435632
4-chloro-2-(2,5-diethylpiperazin-1-yl)-1,3-thiazole-5-carbonitrile
CID 106596040
4-chloro-2-[(2-methylcyclopropyl)amino]-1,3-thiazole-5-carbonitrile
CID 106595494
methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 61224291
4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile
CID 166384702
4-chloro-2-(cyclopentylamino)-1,3-thiazole-5-carbonitrile
CID 106594988
4-chloro-2-ethoxy-1,3-thiazole-5-carbonitrile
CID 130580627
4-chloro-2-(ethylamino)-1,3-thiazole-5-carbonitrile
CID 106595002

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile (CID 130621289) is 4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile is CC1CN(c2nc(Cl)c(C#N)s2)C1.
What is the InChIKey of 4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile?
The InChIKey is WNHXDHARUQJIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3S/c1-5-3-12(4-5)8-11-7(9)6(2-10)13-8/h5H,3-4H2,1H3.
What are the key properties of 4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile has a molecular weight of 213.69 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylazetidin-1-yl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130621289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).