1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one

C21H26N2OS — CID 16746507

IUPAC1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one
SMILESCc1ccc(SC[C@H](c2ccccc2)N2CCN(C)CCC2=O)cc1
InChIInChI=1S/C21H26N2OS/c1-17-8-10-19(11-9-17)25-16-20(18-6-4-3-5-7-18)23-15-14-22(2)13-12-21(23)24/h3-11,20H,12-16H2,1-2H3/t20-/m1/s1
InChIKeyMUWQDOWWRPLKCU-HXUWFJFHSA-N
MW354.52 g/mol
LogP3.99
Rot. Bonds5

About 1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one

1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one (PubChem CID 16746507) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one
PubChem CID16746507
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one
SMILESCc1ccc(SC[C@H](c2ccccc2)N2CCN(C)CCC2=O)cc1
InChIInChI=1S/C21H26N2OS/c1-17-8-10-19(11-9-17)25-16-20(18-6-4-3-5-7-18)23-15-14-22(2)13-12-21(23)24/h3-11,20H,12-16H2,1-2H3/t20-/m1/s1
InChIKeyMUWQDOWWRPLKCU-HXUWFJFHSA-N
XLogP3.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
3-Methyl-1-[4-(4-methylsulfanyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 742527
3-(benzenesulfonyl)-N-[2-(dimethylamino)-2-phenylethyl]propanamide
CID 3476149
N-[1-(4-Benzylsulfanyl-phenyl)-ethyl]-N-hydroxy-acetamide
CID 14156802
1-Methyl-4-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepan-5-one
CID 16060962
1-methyl-4-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-1,4-diazepan-5-one
CID 16060966
4-[2-(4-Methylphenyl)sulfanylethyl]-1-propyl-1,4-diazepan-5-one
CID 16060969
4-[(2S)-4-methyl-1-(4-methylphenyl)sulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
CID 16060985
4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 16746457
4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
CID 16746458
4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 16746459
4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
CID 16746489

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one (CID 16746507) is 1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one is Cc1ccc(SC[C@H](c2ccccc2)N2CCN(C)CCC2=O)cc1.
What is the InChIKey of 1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one?
The InChIKey is MUWQDOWWRPLKCU-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-17-8-10-19(11-9-17)25-16-20(18-6-4-3-5-7-18)23-15-14-22(2)13-12-21(23)24/h3-11,20H,12-16H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one?
1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one has a molecular weight of 354.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 16746507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).