2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile

C13H17N3OS — CID 145286985

IUPAC2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile
SMILESCC(C)C(=O)N1CCC(c2nc(C#N)cs2)CC1
InChIInChI=1S/C13H17N3OS/c1-9(2)13(17)16-5-3-10(4-6-16)12-15-11(7-14)8-18-12/h8-10H,3-6H2,1-2H3
InChIKeyRTPDMHDCLSZZHZ-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.38
Rot. Bonds2

About 2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile

2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile (PubChem CID 145286985) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile
PubChem CID145286985
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile
SMILESCC(C)C(=O)N1CCC(c2nc(C#N)cs2)CC1
InChIInChI=1S/C13H17N3OS/c1-9(2)13(17)16-5-3-10(4-6-16)12-15-11(7-14)8-18-12/h8-10H,3-6H2,1-2H3
InChIKeyRTPDMHDCLSZZHZ-UHFFFAOYSA-N
XLogP2.38
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile (CID 145286985) is 2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile is CC(C)C(=O)N1CCC(c2nc(C#N)cs2)CC1.
What is the InChIKey of 2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile?
The InChIKey is RTPDMHDCLSZZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9(2)13(17)16-5-3-10(4-6-16)12-15-11(7-14)8-18-12/h8-10H,3-6H2,1-2H3.
What are the key properties of 2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile?
2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile has a molecular weight of 263.37 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 145286985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).