3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C17H25N3O3S — CID 163292871

IUPAC3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCCC(C)C1C(=O)Nc2ccccc2CN1C(=O)NCCS(C)=O
InChIInChI=1S/C17H25N3O3S/c1-4-12(2)15-16(21)19-14-8-6-5-7-13(14)11-20(15)17(22)18-9-10-24(3)23/h5-8,12,15H,4,9-11H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyRBIYURKYLOOHNP-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.94
Rot. Bonds5

About 3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 163292871) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
PubChem CID163292871
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCCC(C)C1C(=O)Nc2ccccc2CN1C(=O)NCCS(C)=O
InChIInChI=1S/C17H25N3O3S/c1-4-12(2)15-16(21)19-14-8-6-5-7-13(14)11-20(15)17(22)18-9-10-24(3)23/h5-8,12,15H,4,9-11H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyRBIYURKYLOOHNP-UHFFFAOYSA-N
XLogP1.94
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292689
(3S)-3-[(2S)-butan-2-yl]-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292753
N-[2-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-2-oxoethyl]acetamide
CID 163292715
3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292584
(3S)-3-[(2S)-butan-2-yl]-2-oxo-N-[(3S)-2-oxopiperidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292953
3-[(2S)-butan-2-yl]-4-(2-hydroxy-2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 175488924
(3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293286
(3S)-3-[(2S)-butan-2-yl]-2-oxo-N-(1H-pyrazol-4-yl)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293104
3-butan-2-yl-N-(1-methyl-2-oxo-3-pyridinyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293349
(3S)-3-[(2S)-butan-2-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 167063098
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293310
(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293022

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of 3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 163292871) is 3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for 3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for 3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is CCC(C)C1C(=O)Nc2ccccc2CN1C(=O)NCCS(C)=O.
What is the InChIKey of 3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is RBIYURKYLOOHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-4-12(2)15-16(21)19-14-8-6-5-7-13(14)11-20(15)17(22)18-9-10-24(3)23/h5-8,12,15H,4,9-11H2,1-3H3,(H,18,22)(H,19,21).
What are the key properties of 3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 351.47 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 163292871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).