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

C15H17N3O5S — CID 97426251

IUPAC2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@H]1NC(=O)c2ccccc2NC1=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O5S/c19-13(16-9-5-6-24(22,23)8-9)7-12-15(21)17-11-4-2-1-3-10(11)14(20)18-12/h1-4,9,12H,5-8H2,(H,16,19)(H,17,21)(H,18,20)/t9-,12+/m0/s1
InChIKeyZXRPCGOFURKZSM-JOYOIKCWSA-N
MW351.38 g/mol
LogP-0.57
Rot. Bonds3

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

2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 97426251) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID97426251
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@H]1NC(=O)c2ccccc2NC1=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O5S/c19-13(16-9-5-6-24(22,23)8-9)7-12-15(21)17-11-4-2-1-3-10(11)14(20)18-12/h1-4,9,12H,5-8H2,(H,16,19)(H,17,21)(H,18,20)/t9-,12+/m0/s1
InChIKeyZXRPCGOFURKZSM-JOYOIKCWSA-N
XLogP-0.57
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 71705832
N-cyclohexyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829766
N-cyclopropyl-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
CID 71668687
N-benzyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829877
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methylphenyl)acetamide
CID 75465802
2-(2,3-dihydro-1H-indol-3-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 80573852
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 98207362
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-ethylphenyl)acetamide
CID 118985657
N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 125433169
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,3-diphenylpropyl)acetamide
CID 51842003
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 51833856

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 97426251) is 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is ZXRPCGOFURKZSM-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H17N3O5S/c19-13(16-9-5-6-24(22,23)8-9)7-12-15(21)17-11-4-2-1-3-10(11)14(20)18-12/h1-4,9,12H,5-8H2,(H,16,19)(H,17,21)(H,18,20)/t9-,12+/m0/s1.
What are the key properties of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 351.38 g/mol, XLogP of -0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 97426251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).