(3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C24H24N4O7S — CID 129034898

IUPAC(3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](NC(=O)c1cc(Cc3ccccc3)on1)CO2
InChIInChI=1S/C24H24N4O7S/c1-36(32,33)10-9-25-22(29)16-7-8-21-18(12-16)26-24(31)20(14-34-21)27-23(30)19-13-17(35-28-19)11-15-5-3-2-4-6-15/h2-8,12-13,20H,9-11,14H2,1H3,(H,25,29)(H,26,31)(H,27,30)/t20-/m0/s1
InChIKeyKAASPNMLNUOILG-FQEVSTJZSA-N
MW512.54 g/mol
LogP1.17
Rot. Bonds8

About (3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide

(3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 129034898) has the molecular formula C24H24N4O7S and a molecular weight of 512.54 g/mol. Its IUPAC name is (3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
PubChem CID129034898
Molecular FormulaC24H24N4O7S
Molecular Weight512.54 g/mol
Exact Mass512.14
IUPAC Name(3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](NC(=O)c1cc(Cc3ccccc3)on1)CO2
InChIInChI=1S/C24H24N4O7S/c1-36(32,33)10-9-25-22(29)16-7-8-21-18(12-16)26-24(31)20(14-34-21)27-23(30)19-13-17(35-28-19)11-15-5-3-2-4-6-15/h2-8,12-13,20H,9-11,14H2,1H3,(H,25,29)(H,26,31)(H,27,30)/t20-/m0/s1
InChIKeyKAASPNMLNUOILG-FQEVSTJZSA-N
XLogP1.17
TPSA156.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide with MolForge

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Related Compounds

5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557194
3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
CID 118557569
5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 138742719
5-benzyl-N-[(3S)-5-methyl-7-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557307
5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557093
5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557299
5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118564389
1-benzyl-N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
CID 139444640
5-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;methane
CID 159861752
5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226096
5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide
CID 138548711
5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557045

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The IUPAC name of (3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 129034898) is (3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide.
What is the SMILES notation for (3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The canonical SMILES for (3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide is CS(=O)(=O)CCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](NC(=O)c1cc(Cc3ccccc3)on1)CO2.
What is the InChIKey of (3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The InChIKey is KAASPNMLNUOILG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N4O7S/c1-36(32,33)10-9-25-22(29)16-7-8-21-18(12-16)26-24(31)20(14-34-21)27-23(30)19-13-17(35-28-19)11-15-5-3-2-4-6-15/h2-8,12-13,20H,9-11,14H2,1H3,(H,25,29)(H,26,31)(H,27,30)/t20-/m0/s1.
What are the key properties of (3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
(3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 512.54 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 129034898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).