4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile

C12H17ClN4S — CID 114083952

IUPAC4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile
SMILESCC1(C)CCCNC1CNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C12H17ClN4S/c1-12(2)4-3-5-15-9(12)7-16-11-17-10(13)8(6-14)18-11/h9,15H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyLEGVLNLKBHZQIP-UHFFFAOYSA-N
MW284.82 g/mol
LogP2.86
Rot. Bonds3

About 4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile

4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 114083952) has the molecular formula C12H17ClN4S and a molecular weight of 284.82 g/mol. Its IUPAC name is 4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile
PubChem CID114083952
Molecular FormulaC12H17ClN4S
Molecular Weight284.82 g/mol
Exact Mass284.09
IUPAC Name4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile
SMILESCC1(C)CCCNC1CNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C12H17ClN4S/c1-12(2)4-3-5-15-9(12)7-16-11-17-10(13)8(6-14)18-11/h9,15H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyLEGVLNLKBHZQIP-UHFFFAOYSA-N
XLogP2.86
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.82
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-(cyclobutylmethylamino)-1,3-thiazole-5-carbonitrile
CID 106595137
4-chloro-2-(ethylamino)-1,3-thiazole-5-carbonitrile
CID 106595002
4-chloro-2-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile
CID 106595659
4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile
CID 107164353
4-chloro-2-[[1-(2-methylpropyl)cyclopentyl]methylamino]-1,3-thiazole-5-carbonitrile
CID 106595689
N-[(3,3-dimethylpiperidin-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 114083950
4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile
CID 106191529
4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile
CID 106596018
4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile
CID 130662565
4-chloro-2-(cyclopentylamino)-1,3-thiazole-5-carbonitrile
CID 106594988
N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine
CID 114084469
2-[(2-amino-2-cyclopropylethyl)amino]-4-chloro-1,3-thiazole-5-carbonitrile
CID 106596125

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile (CID 114083952) is 4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile is CC1(C)CCCNC1CNc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile?
The InChIKey is LEGVLNLKBHZQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4S/c1-12(2)4-3-5-15-9(12)7-16-11-17-10(13)8(6-14)18-11/h9,15H,3-5,7H2,1-2H3,(H,16,17).
What are the key properties of 4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 284.82 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,3-dimethylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 114083952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).