3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide

C26H31N5O4 — CID 163275719

IUPAC3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CN)C2CCCCC2)cc1
InChIInChI=1S/C26H31N5O4/c1-16-12-13-31(34)17(2)23(16)18-8-10-20(11-9-18)28-26(33)24(19-6-4-3-5-7-19)29-25(32)21-15-35-30-22(21)14-27/h8-13,15,19,24H,3-7,14,27H2,1-2H3,(H,28,33)(H,29,32)/t24-/m0/s1
InChIKeySJABSUJXWCTGBZ-DEOSSOPVSA-N
MW477.57 g/mol
LogP3.37
Rot. Bonds7

About 3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide

3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide (PubChem CID 163275719) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
PubChem CID163275719
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CN)C2CCCCC2)cc1
InChIInChI=1S/C26H31N5O4/c1-16-12-13-31(34)17(2)23(16)18-8-10-20(11-9-18)28-26(33)24(19-6-4-3-5-7-19)29-25(32)21-15-35-30-22(21)14-27/h8-13,15,19,24H,3-7,14,27H2,1-2H3,(H,28,33)(H,29,32)/t24-/m0/s1
InChIKeySJABSUJXWCTGBZ-DEOSSOPVSA-N
XLogP3.37
TPSA137.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-cyclopentyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514278
N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175963866
N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 163275793
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 156904253
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514385
N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 164514368
N-[(1S)-1-cycloheptyl-2-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 162362493
tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 170425348
(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide
CID 175717836
N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 155035349
N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 170425359
(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide
CID 175717815

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide (CID 163275719) is 3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CN)C2CCCCC2)cc1.
What is the InChIKey of 3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is SJABSUJXWCTGBZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-16-12-13-31(34)17(2)23(16)18-8-10-20(11-9-18)28-26(33)24(19-6-4-3-5-7-19)29-25(32)21-15-35-30-22(21)14-27/h8-13,15,19,24H,3-7,14,27H2,1-2H3,(H,28,33)(H,29,32)/t24-/m0/s1.
What are the key properties of 3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide?
3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 163275719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).