4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C22H20N2O2S — CID 46805313

IUPAC4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C22H20N2O2S/c1-15-12-21(25)23-19-8-4-5-9-20(19)24(15)22(26)14-27-18-11-10-16-6-2-3-7-17(16)13-18/h2-11,13,15H,12,14H2,1H3,(H,23,25)
InChIKeyLZUTXNFLQWBLIW-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.70
Rot. Bonds3

About 4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 46805313) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID46805313
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C22H20N2O2S/c1-15-12-21(25)23-19-8-4-5-9-20(19)24(15)22(26)14-27-18-11-10-16-6-2-3-7-17(16)13-18/h2-11,13,15H,12,14H2,1H3,(H,23,25)
InChIKeyLZUTXNFLQWBLIW-UHFFFAOYSA-N
XLogP4.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560327
(4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40917424
(4S)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40917421
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
(4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25484630
(4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40505811
(4R)-4-methyl-5-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40505813
(4S)-5-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40657195
5-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25162937
(4R)-5-[2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25369733
(4S)-5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560949

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 46805313) is 4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc2ccccc2c1.
What is the InChIKey of 4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is LZUTXNFLQWBLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-15-12-21(25)23-19-8-4-5-9-20(19)24(15)22(26)14-27-18-11-10-16-6-2-3-7-17(16)13-18/h2-11,13,15H,12,14H2,1H3,(H,23,25).
What are the key properties of 4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 376.48 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 46805313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).