4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide

C17H18N4O3S — CID 136997274

IUPAC4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(\c1csc(C(N)=O)c1)c1c(NC2CCC(=O)CC2)cc[nH]c1=O
InChIInChI=1S/C17H18N4O3S/c18-15(9-7-13(16(19)23)25-8-9)14-12(5-6-20-17(14)24)21-10-1-3-11(22)4-2-10/h5-8,10,18H,1-4H2,(H2,19,23)(H2,20,21,24)/b18-15+
InChIKeyMDIGULTXLZXLHT-OBGWFSINSA-N
MW358.42 g/mol
LogP1.88
Rot. Bonds5

About 4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide

4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide (PubChem CID 136997274) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
PubChem CID136997274
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(\c1csc(C(N)=O)c1)c1c(NC2CCC(=O)CC2)cc[nH]c1=O
InChIInChI=1S/C17H18N4O3S/c18-15(9-7-13(16(19)23)25-8-9)14-12(5-6-20-17(14)24)21-10-1-3-11(22)4-2-10/h5-8,10,18H,1-4H2,(H2,19,23)(H2,20,21,24)/b18-15+
InChIKeyMDIGULTXLZXLHT-OBGWFSINSA-N
XLogP1.88
TPSA128.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The IUPAC name of 4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide (CID 136997274) is 4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide is [H]/N=C(\c1csc(C(N)=O)c1)c1c(NC2CCC(=O)CC2)cc[nH]c1=O.
What is the InChIKey of 4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The InChIKey is MDIGULTXLZXLHT-OBGWFSINSA-N. The full InChI is InChI=1S/C17H18N4O3S/c18-15(9-7-13(16(19)23)25-8-9)14-12(5-6-20-17(14)24)21-10-1-3-11(22)4-2-10/h5-8,10,18H,1-4H2,(H2,19,23)(H2,20,21,24)/b18-15+.
What are the key properties of 4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide is sourced from PubChem (CID 136997274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).