2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide

C13H16N4O2S — CID 87012099

IUPAC2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)NC2(C#N)CCCCC2)cs1
InChIInChI=1S/C13H16N4O2S/c1-9(18)15-12-16-10(7-20-12)11(19)17-13(8-14)5-3-2-4-6-13/h7H,2-6H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyVGIRSHYEHGGTKD-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.06
Rot. Bonds3

About 2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide

2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide (PubChem CID 87012099) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide
PubChem CID87012099
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)NC2(C#N)CCCCC2)cs1
InChIInChI=1S/C13H16N4O2S/c1-9(18)15-12-16-10(7-20-12)11(19)17-13(8-14)5-3-2-4-6-13/h7H,2-6H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyVGIRSHYEHGGTKD-UHFFFAOYSA-N
XLogP2.06
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide (CID 87012099) is 2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide is CC(=O)Nc1nc(C(=O)NC2(C#N)CCCCC2)cs1.
What is the InChIKey of 2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VGIRSHYEHGGTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9(18)15-12-16-10(7-20-12)11(19)17-13(8-14)5-3-2-4-6-13/h7H,2-6H2,1H3,(H,17,19)(H,15,16,18).
What are the key properties of 2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide?
2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide has a molecular weight of 292.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(1-cyanocyclohexyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87012099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).