(6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

C20H24N2O3S — CID 92608585

IUPAC(6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOCC(=O)N1CCN(C)C(=O)[C@@H](Cc2ccccc2-c2cccs2)C1
InChIInChI=1S/C20H24N2O3S/c1-21-9-10-22(19(23)14-25-2)13-16(20(21)24)12-15-6-3-4-7-17(15)18-8-5-11-26-18/h3-8,11,16H,9-10,12-14H2,1-2H3/t16-/m0/s1
InChIKeyILCAYVUMNPPWDO-INIZCTEOSA-N
MW372.49 g/mol
LogP2.52
Rot. Bonds5

About (6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92608585) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92608585
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOCC(=O)N1CCN(C)C(=O)[C@@H](Cc2ccccc2-c2cccs2)C1
InChIInChI=1S/C20H24N2O3S/c1-21-9-10-22(19(23)14-25-2)13-16(20(21)24)12-15-6-3-4-7-17(15)18-8-5-11-26-18/h3-8,11,16H,9-10,12-14H2,1-2H3/t16-/m0/s1
InChIKeyILCAYVUMNPPWDO-INIZCTEOSA-N
XLogP2.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230192
6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one
CID 110229970
1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one
CID 110229967
1-(cyclobutanecarbonyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230217
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92608529
1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230183
(6S)-1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92602194
1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230214
(6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92608542
(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one
CID 92610796
(6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92574051
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92608405

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92608585) is (6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is COCC(=O)N1CCN(C)C(=O)[C@@H](Cc2ccccc2-c2cccs2)C1.
What is the InChIKey of (6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is ILCAYVUMNPPWDO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-21-9-10-22(19(23)14-25-2)13-16(20(21)24)12-15-6-3-4-7-17(15)18-8-5-11-26-18/h3-8,11,16H,9-10,12-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 372.49 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92608585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).