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

C12H17ClN4S — CID 107164353

IUPAC4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile
SMILESCN1CCC(C)(CNc2nc(Cl)c(C#N)s2)CC1
InChIInChI=1S/C12H17ClN4S/c1-12(3-5-17(2)6-4-12)8-15-11-16-10(13)9(7-14)18-11/h3-6,8H2,1-2H3,(H,15,16)
InChIKeyCABXRYOIYMFWHX-UHFFFAOYSA-N
MW284.82 g/mol
LogP2.81
Rot. Bonds3

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

4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 107164353) has the molecular formula C12H17ClN4S and a molecular weight of 284.82 g/mol. Its IUPAC name is 4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile
PubChem CID107164353
Molecular FormulaC12H17ClN4S
Molecular Weight284.82 g/mol
Exact Mass284.09
IUPAC Name4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile
SMILESCN1CCC(C)(CNc2nc(Cl)c(C#N)s2)CC1
InChIInChI=1S/C12H17ClN4S/c1-12(3-5-17(2)6-4-12)8-15-11-16-10(13)9(7-14)18-11/h3-6,8H2,1-2H3,(H,15,16)
InChIKeyCABXRYOIYMFWHX-UHFFFAOYSA-N
XLogP2.81
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile (CID 107164353) is 4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile is CN1CCC(C)(CNc2nc(Cl)c(C#N)s2)CC1.
What is the InChIKey of 4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile?
The InChIKey is CABXRYOIYMFWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4S/c1-12(3-5-17(2)6-4-12)8-15-11-16-10(13)9(7-14)18-11/h3-6,8H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 284.82 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 107164353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).