1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile

C17H18N4OS — CID 110409898

IUPAC1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)CCc2csc(-c3cccnc3)n2)CC1
InChIInChI=1S/C17H18N4OS/c18-10-13-5-8-21(9-6-13)16(22)4-3-15-12-23-17(20-15)14-2-1-7-19-11-14/h1-2,7,11-13H,3-6,8-9H2
InChIKeyIGNFPNWLYKDENX-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.90
Rot. Bonds4

About 1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile

1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile (PubChem CID 110409898) has the molecular formula C17H18N4OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile
PubChem CID110409898
Molecular FormulaC17H18N4OS
Molecular Weight326.42 g/mol
Exact Mass326.12
IUPAC Name1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)CCc2csc(-c3cccnc3)n2)CC1
InChIInChI=1S/C17H18N4OS/c18-10-13-5-8-21(9-6-13)16(22)4-3-15-12-23-17(20-15)14-2-1-7-19-11-14/h1-2,7,11-13H,3-6,8-9H2
InChIKeyIGNFPNWLYKDENX-UHFFFAOYSA-N
XLogP2.90
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile (CID 110409898) is 1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)CCc2csc(-c3cccnc3)n2)CC1.
What is the InChIKey of 1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile?
The InChIKey is IGNFPNWLYKDENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c18-10-13-5-8-21(9-6-13)16(22)4-3-15-12-23-17(20-15)14-2-1-7-19-11-14/h1-2,7,11-13H,3-6,8-9H2.
What are the key properties of 1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile?
1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile has a molecular weight of 326.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 110409898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).