N-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

C18H19N5O2S — CID 11588744

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESN#CCNC(=O)C1(NC(=O)c2csc(-c3ccncc3)n2)CCCCC1
InChIInChI=1S/C18H19N5O2S/c19-8-11-21-17(25)18(6-2-1-3-7-18)23-15(24)14-12-26-16(22-14)13-4-9-20-10-5-13/h4-5,9-10,12H,1-3,6-7,11H2,(H,21,25)(H,23,24)
InChIKeyOPHPJJNODSFTJR-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.28
Rot. Bonds5

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 11588744) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID11588744
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESN#CCNC(=O)C1(NC(=O)c2csc(-c3ccncc3)n2)CCCCC1
InChIInChI=1S/C18H19N5O2S/c19-8-11-21-17(25)18(6-2-1-3-7-18)23-15(24)14-12-26-16(22-14)13-4-9-20-10-5-13/h4-5,9-10,12H,1-3,6-7,11H2,(H,21,25)(H,23,24)
InChIKeyOPHPJJNODSFTJR-UHFFFAOYSA-N
XLogP2.28
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 11588744) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is N#CCNC(=O)C1(NC(=O)c2csc(-c3ccncc3)n2)CCCCC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is OPHPJJNODSFTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c19-8-11-21-17(25)18(6-2-1-3-7-18)23-15(24)14-12-26-16(22-14)13-4-9-20-10-5-13/h4-5,9-10,12H,1-3,6-7,11H2,(H,21,25)(H,23,24).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11588744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).