4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane

C16H22N4O3S — CID 158710777

IUPAC4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane
SMILESC.[H]/N=C(\c1csc(C(N)=O)c1)c1c(N[C@@H](CC)CO)cc[nH]c1=O
InChIInChI=1S/C15H18N4O3S.CH4/c1-2-9(6-20)19-10-3-4-18-15(22)12(10)13(16)8-5-11(14(17)21)23-7-8;/h3-5,7,9,16,20H,2,6H2,1H3,(H2,17,21)(H2,18,19,22);1H4/b16-13+;/t9-;/m0./s1
InChIKeyIIRNHGBOMSJYND-BMBQIRMTSA-N
MW350.44 g/mol
LogP1.77
Rot. Bonds7

About 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane

4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane (PubChem CID 158710777) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane.

Molecular Properties

Compound Name4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane
PubChem CID158710777
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane
SMILESC.[H]/N=C(\c1csc(C(N)=O)c1)c1c(N[C@@H](CC)CO)cc[nH]c1=O
InChIInChI=1S/C15H18N4O3S.CH4/c1-2-9(6-20)19-10-3-4-18-15(22)12(10)13(16)8-5-11(14(17)21)23-7-8;/h3-5,7,9,16,20H,2,6H2,1H3,(H2,17,21)(H2,18,19,22);1H4/b16-13+;/t9-;/m0./s1
InChIKeyIIRNHGBOMSJYND-BMBQIRMTSA-N
XLogP1.77
TPSA132.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
CID 136950005
4-[4-(tert-butylamino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
CID 136949884
4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
CID 136949886
4-[4-[[(2R)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
CID 136949915
4-[4-(1-hydroxybutan-2-ylamino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
CID 136997270
4-[2-oxo-4-[(4-oxocyclohexyl)amino]-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
CID 136997274
4-[4-[(4-hydroxycyclohexyl)amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
CID 136997276
4-[4-(cyclopentylamino)-5-methyl-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
CID 136997284
4-[4-(cyclopentylamino)-5-cyclopropyl-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
CID 136997289
4-[4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
CID 136997291
4-[5-cyano-4-(cyclopentylamino)-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
CID 136997294
4-[4-(cyclopentylamino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(2-hydroxyethyl)thiophene-2-carboxamide
CID 136997298

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane?
The IUPAC name of 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane (CID 158710777) is 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane.
What is the SMILES notation for 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane?
The canonical SMILES for 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane is C.[H]/N=C(\c1csc(C(N)=O)c1)c1c(N[C@@H](CC)CO)cc[nH]c1=O.
What is the InChIKey of 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane?
The InChIKey is IIRNHGBOMSJYND-BMBQIRMTSA-N. The full InChI is InChI=1S/C15H18N4O3S.CH4/c1-2-9(6-20)19-10-3-4-18-15(22)12(10)13(16)8-5-11(14(17)21)23-7-8;/h3-5,7,9,16,20H,2,6H2,1H3,(H2,17,21)(H2,18,19,22);1H4/b16-13+;/t9-;/m0./s1.
What are the key properties of 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane?
4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane has a molecular weight of 350.44 g/mol, XLogP of 1.77, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide;methane is sourced from PubChem (CID 158710777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).