5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide

C24H33N5O3 — CID 162643144

IUPAC5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccccc2)nc1C(N)=O
InChIInChI=1S/C24H33N5O3/c1-3-18(30)12-8-5-9-13-19(26-24(32)17-14-29(2)15-17)20-21(22(25)31)28-23(27-20)16-10-6-4-7-11-16/h4,6-7,10-11,17,19H,3,5,8-9,12-15H2,1-2H3,(H2,25,31)(H,26,32)(H,27,28)/t19-/m0/s1
InChIKeyXGWNKDSIJSHVCT-IBGZPJMESA-N
MW439.56 g/mol
LogP2.82
Rot. Bonds12

About 5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide

5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide (PubChem CID 162643144) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide
PubChem CID162643144
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccccc2)nc1C(N)=O
InChIInChI=1S/C24H33N5O3/c1-3-18(30)12-8-5-9-13-19(26-24(32)17-14-29(2)15-17)20-21(22(25)31)28-23(27-20)16-10-6-4-7-11-16/h4,6-7,10-11,17,19H,3,5,8-9,12-15H2,1-2H3,(H2,25,31)(H,26,32)(H,27,28)/t19-/m0/s1
InChIKeyXGWNKDSIJSHVCT-IBGZPJMESA-N
XLogP2.82
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(Azetidine-1-carbonyl)-2,3-dimethyl-3H-imidazole-4-carboxylic acid [2-(1-methyl-4-phenyl-1H-imidazol-2-yl)-ethyl]-amide
CID 71288703
1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethan-1-one
CID 328820
(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162650292
(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162665723
(S)-N-(3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-8-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 25132791
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-2-carboxamide
CID 44589485
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-3-carboxamide
CID 44589486
(S)-1-methyl-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-4-carboxamide
CID 44589487
(S)-2-(4-methylpiperazin-1-yl)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)acetamide
CID 44589488
(S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)-3-(piperidin-1-yl)propanamide
CID 44589523
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)pyrrolidine-3-carboxamide
CID 44590159
1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide
CID 87331269

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide (CID 162643144) is 5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccccc2)nc1C(N)=O.
What is the InChIKey of 5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide?
The InChIKey is XGWNKDSIJSHVCT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H33N5O3/c1-3-18(30)12-8-5-9-13-19(26-24(32)17-14-29(2)15-17)20-21(22(25)31)28-23(27-20)16-10-6-4-7-11-16/h4,6-7,10-11,17,19H,3,5,8-9,12-15H2,1-2H3,(H2,25,31)(H,26,32)(H,27,28)/t19-/m0/s1.
What are the key properties of 5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide?
5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.82, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(1-methylazetidine-3-carbonyl)amino]-7-oxononyl]-2-phenyl-1H-imidazole-4-carboxamide is sourced from PubChem (CID 162643144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).