5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C17H22N6O3 — CID 174003124

IUPAC5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC/N=C(\C=CN)[C@@H]1CCCCN1C(=O)C(=O)Nc1cncc(C(N)=O)c1
InChIInChI=1S/C17H22N6O3/c1-20-13(5-6-18)14-4-2-3-7-23(14)17(26)16(25)22-12-8-11(15(19)24)9-21-10-12/h5-6,8-10,14H,2-4,7,18H2,1H3,(H2,19,24)(H,22,25)/b6-5?,20-13+/t14-/m0/s1
InChIKeyLNXNYVDQDAEWNI-JSLDGQMSSA-N
MW358.40 g/mol
LogP0.04
Rot. Bonds4

About 5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 174003124) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID174003124
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC/N=C(\C=CN)[C@@H]1CCCCN1C(=O)C(=O)Nc1cncc(C(N)=O)c1
InChIInChI=1S/C17H22N6O3/c1-20-13(5-6-18)14-4-2-3-7-23(14)17(26)16(25)22-12-8-11(15(19)24)9-21-10-12/h5-6,8-10,14H,2-4,7,18H2,1H3,(H2,19,24)(H,22,25)/b6-5?,20-13+/t14-/m0/s1
InChIKeyLNXNYVDQDAEWNI-JSLDGQMSSA-N
XLogP0.04
TPSA143.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[(2R)-2-cyclohexylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164752609
5-[[2-[2-(4,4-difluorocyclohexyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750078
5-[[2-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033075
5-[[2-[2-(3-chloro-5-fluorophenyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033060
5-[[2-oxo-2-[(2R)-2-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide
CID 167033649
5-[[2-oxo-2-[(2S)-2-(3-sulfamoylphenyl)piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide
CID 167033299
5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide
CID 167033243
5-[[2-oxo-2-[(2S)-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide
CID 167033519
5-[(2-carbamoylpiperidine-1-carbonyl)amino]pyridine-3-carboxylic acid
CID 63157950
5-[[2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750550
5-[[2-[(5S)-5-methyl-2-pyridin-4-ylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033588
5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 166022646

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 174003124) is 5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C/N=C(\C=CN)[C@@H]1CCCCN1C(=O)C(=O)Nc1cncc(C(N)=O)c1.
What is the InChIKey of 5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is LNXNYVDQDAEWNI-JSLDGQMSSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-20-13(5-6-18)14-4-2-3-7-23(14)17(26)16(25)22-12-8-11(15(19)24)9-21-10-12/h5-6,8-10,14H,2-4,7,18H2,1H3,(H2,19,24)(H,22,25)/b6-5?,20-13+/t14-/m0/s1.
What are the key properties of 5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2S)-2-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 174003124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).