3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile

C16H17N3S — CID 18187788

IUPAC3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cc2ncc(C3CCNCC3)s2)c1
InChIInChI=1S/C16H17N3S/c17-10-13-3-1-2-12(8-13)9-16-19-11-15(20-16)14-4-6-18-7-5-14/h1-3,8,11,14,18H,4-7,9H2
InChIKeyQCNVIFIFKJZYDK-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.07
Rot. Bonds3

About 3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile

3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile (PubChem CID 18187788) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile
PubChem CID18187788
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cc2ncc(C3CCNCC3)s2)c1
InChIInChI=1S/C16H17N3S/c17-10-13-3-1-2-12(8-13)9-16-19-11-15(20-16)14-4-6-18-7-5-14/h1-3,8,11,14,18H,4-7,9H2
InChIKeyQCNVIFIFKJZYDK-UHFFFAOYSA-N
XLogP3.07
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile (CID 18187788) is 3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile is N#Cc1cccc(Cc2ncc(C3CCNCC3)s2)c1.
What is the InChIKey of 3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile?
The InChIKey is QCNVIFIFKJZYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c17-10-13-3-1-2-12(8-13)9-16-19-11-15(20-16)14-4-6-18-7-5-14/h1-3,8,11,14,18H,4-7,9H2.
What are the key properties of 3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile?
3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile has a molecular weight of 283.40 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-piperidin-4-yl-1,3-thiazol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 18187788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).