N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

C16H18N6OS — CID 71980199

IUPACN-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESN#CCN1CCC(CNC(=O)c2cnc(-c3ncccn3)s2)CC1
InChIInChI=1S/C16H18N6OS/c17-4-9-22-7-2-12(3-8-22)10-20-15(23)13-11-21-16(24-13)14-18-5-1-6-19-14/h1,5-6,11-12H,2-3,7-10H2,(H,20,23)
InChIKeyCSIXOOVHPUJDPT-UHFFFAOYSA-N
MW342.43 g/mol
LogP1.57
Rot. Bonds5

About N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 71980199) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
PubChem CID71980199
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC NameN-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESN#CCN1CCC(CNC(=O)c2cnc(-c3ncccn3)s2)CC1
InChIInChI=1S/C16H18N6OS/c17-4-9-22-7-2-12(3-8-22)10-20-15(23)13-11-21-16(24-13)14-18-5-1-6-19-14/h1,5-6,11-12H,2-3,7-10H2,(H,20,23)
InChIKeyCSIXOOVHPUJDPT-UHFFFAOYSA-N
XLogP1.57
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (CID 71980199) is N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is N#CCN1CCC(CNC(=O)c2cnc(-c3ncccn3)s2)CC1.
What is the InChIKey of N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is CSIXOOVHPUJDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c17-4-9-22-7-2-12(3-8-22)10-20-15(23)13-11-21-16(24-13)14-18-5-1-6-19-14/h1,5-6,11-12H,2-3,7-10H2,(H,20,23).
What are the key properties of N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 342.43 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyanomethyl)piperidin-4-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71980199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).