2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile

C12H17N3S — CID 82427769

IUPAC2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(CN2CCCCCC2)sc1C#N
InChIInChI=1S/C12H17N3S/c1-10-11(8-13)16-12(14-10)9-15-6-4-2-3-5-7-15/h2-7,9H2,1H3
InChIKeyKPICKDMGHPFOBU-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.70
Rot. Bonds2

About 2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile

2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile (PubChem CID 82427769) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile
PubChem CID82427769
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(CN2CCCCCC2)sc1C#N
InChIInChI=1S/C12H17N3S/c1-10-11(8-13)16-12(14-10)9-15-6-4-2-3-5-7-15/h2-7,9H2,1H3
InChIKeyKPICKDMGHPFOBU-UHFFFAOYSA-N
XLogP2.70
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile (CID 82427769) is 2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile is Cc1nc(CN2CCCCCC2)sc1C#N.
What is the InChIKey of 2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile?
The InChIKey is KPICKDMGHPFOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-10-11(8-13)16-12(14-10)9-15-6-4-2-3-5-7-15/h2-7,9H2,1H3.
What are the key properties of 2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile?
2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile has a molecular weight of 235.36 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82427769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).