3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile

C12H18N4S — CID 79375306

IUPAC3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCC2CCCN(C)C2)c1C#N
InChIInChI=1S/C12H18N4S/c1-9-11(6-13)12(17-15-9)14-7-10-4-3-5-16(2)8-10/h10,14H,3-5,7-8H2,1-2H3
InChIKeyRHAPFQDVJJVFPN-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.08
Rot. Bonds3

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

3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 79375306) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile
PubChem CID79375306
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCC2CCCN(C)C2)c1C#N
InChIInChI=1S/C12H18N4S/c1-9-11(6-13)12(17-15-9)14-7-10-4-3-5-16(2)8-10/h10,14H,3-5,7-8H2,1-2H3
InChIKeyRHAPFQDVJJVFPN-UHFFFAOYSA-N
XLogP2.08
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile (CID 79375306) is 3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile is Cc1nsc(NCC2CCCN(C)C2)c1C#N.
What is the InChIKey of 3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is RHAPFQDVJJVFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-9-11(6-13)12(17-15-9)14-7-10-4-3-5-16(2)8-10/h10,14H,3-5,7-8H2,1-2H3.
What are the key properties of 3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile?
3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 250.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1-methylpiperidin-3-yl)methylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).