2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

C18H17N3O3S — CID 90489229

IUPAC2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)c1
InChIInChI=1S/C18H17N3O3S/c1-25-12-6-4-5-11(9-12)19-16(22)10-15-18(24)20-14-8-3-2-7-13(14)17(23)21-15/h2-9,15H,10H2,1H3,(H,19,22)(H,20,24)(H,21,23)/t15-/m1/s1
InChIKeyGAWROZZABNHLFS-OAHLLOKOSA-N
MW355.42 g/mol
LogP2.49
Rot. Bonds4

About 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 90489229) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID90489229
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)c1
InChIInChI=1S/C18H17N3O3S/c1-25-12-6-4-5-11(9-12)19-16(22)10-15-18(24)20-14-8-3-2-7-13(14)17(23)21-15/h2-9,15H,10H2,1H3,(H,19,22)(H,20,24)(H,21,23)/t15-/m1/s1
InChIKeyGAWROZZABNHLFS-OAHLLOKOSA-N
XLogP2.49
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51837600
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-ethylphenyl)acetamide
CID 118985657
N-(3H-benzimidazol-5-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 99870916
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methylbenzimidazol-5-yl)acetamide
CID 71754800
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 52905317
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 39378008
N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 50833895
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 51836525
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 75465812
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide
CID 71754894
N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 126417443
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 110207461

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 90489229) is 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)c1.
What is the InChIKey of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is GAWROZZABNHLFS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-25-12-6-4-5-11(9-12)19-16(22)10-15-18(24)20-14-8-3-2-7-13(14)17(23)21-15/h2-9,15H,10H2,1H3,(H,19,22)(H,20,24)(H,21,23)/t15-/m1/s1.
What are the key properties of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 355.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 90489229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).