3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide

C16H19N3O5S — CID 71705832

IUPAC3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCC1NC(=O)c2ccccc2NC1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O5S/c20-14(17-10-7-8-25(23,24)9-10)6-5-13-16(22)18-12-4-2-1-3-11(12)15(21)19-13/h1-4,10,13H,5-9H2,(H,17,20)(H,18,22)(H,19,21)
InChIKeyBKELTVWCRHJPKF-UHFFFAOYSA-N
MW365.41 g/mol
LogP-0.18
Rot. Bonds4

About 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide

3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 71705832) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID71705832
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCC1NC(=O)c2ccccc2NC1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O5S/c20-14(17-10-7-8-25(23,24)9-10)6-5-13-16(22)18-12-4-2-1-3-11(12)15(21)19-13/h1-4,10,13H,5-9H2,(H,17,20)(H,18,22)(H,19,21)
InChIKeyBKELTVWCRHJPKF-UHFFFAOYSA-N
XLogP-0.18
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 97426251
N-(4-acetamidophenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 51841686
N-cyclohexyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829766
methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 94331185
3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 75488694
N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 126417886
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide
CID 125433013
methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 51829654
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 51697221
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(9H-fluoren-2-yl)propanamide
CID 51697219
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 71963601
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 71705832) is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide is O=C(CCC1NC(=O)c2ccccc2NC1=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is BKELTVWCRHJPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c20-14(17-10-7-8-25(23,24)9-10)6-5-13-16(22)18-12-4-2-1-3-11(12)15(21)19-13/h1-4,10,13H,5-9H2,(H,17,20)(H,18,22)(H,19,21).
What are the key properties of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 365.41 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 71705832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).