N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide

C24H30N6O4 — CID 44577649

IUPACN-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide
SMILESCc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccno2)c1
InChIInChI=1S/C24H30N6O4/c1-17-7-6-8-18(15-17)26-24(28-22(32)20-10-11-25-34-20)27-19-9-2-3-14-30(23(19)33)16-21(31)29-12-4-5-13-29/h6-8,10-11,15,19H,2-5,9,12-14,16H2,1H3,(H2,26,27,28,32)/t19-/m0/s1
InChIKeyLIZQUEUNDBETDJ-IBGZPJMESA-N
MW466.54 g/mol
LogP2.18
Rot. Bonds5

About N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide

N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide (PubChem CID 44577649) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide
PubChem CID44577649
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC NameN-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide
SMILESCc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccno2)c1
InChIInChI=1S/C24H30N6O4/c1-17-7-6-8-18(15-17)26-24(28-22(32)20-10-11-25-34-20)27-19-9-2-3-14-30(23(19)33)16-21(31)29-12-4-5-13-29/h6-8,10-11,15,19H,2-5,9,12-14,16H2,1H3,(H2,26,27,28,32)/t19-/m0/s1
InChIKeyLIZQUEUNDBETDJ-IBGZPJMESA-N
XLogP2.18
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide (CID 44577649) is N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide is Cc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccno2)c1.
What is the InChIKey of N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide?
The InChIKey is LIZQUEUNDBETDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N6O4/c1-17-7-6-8-18(15-17)26-24(28-22(32)20-10-11-25-34-20)27-19-9-2-3-14-30(23(19)33)16-21(31)29-12-4-5-13-29/h6-8,10-11,15,19H,2-5,9,12-14,16H2,1H3,(H2,26,27,28,32)/t19-/m0/s1.
What are the key properties of N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide?
N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 44577649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).