1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

C26H28N2O3S — CID 110230183

IUPAC1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CC(=O)N2CCNC(=O)C(Cc3ccccc3-c3cccs3)C2)cc1C
InChIInChI=1S/C26H28N2O3S/c1-18-14-19(9-10-23(18)31-2)15-25(29)28-12-11-27-26(30)21(17-28)16-20-6-3-4-7-22(20)24-8-5-13-32-24/h3-10,13-14,21H,11-12,15-17H2,1-2H3,(H,27,30)
InChIKeyXKQMMQUBRWLKOU-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.09
Rot. Bonds6

About 1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230183) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230183
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CC(=O)N2CCNC(=O)C(Cc3ccccc3-c3cccs3)C2)cc1C
InChIInChI=1S/C26H28N2O3S/c1-18-14-19(9-10-23(18)31-2)15-25(29)28-12-11-27-26(30)21(17-28)16-20-6-3-4-7-22(20)24-8-5-13-32-24/h3-10,13-14,21H,11-12,15-17H2,1-2H3,(H,27,30)
InChIKeyXKQMMQUBRWLKOU-UHFFFAOYSA-N
XLogP4.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92602194
6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 110229426
(6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92574051
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92575801
(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92562187
1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110229417
(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595623
1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110229421
(6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92608585

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230183) is 1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is COc1ccc(CC(=O)N2CCNC(=O)C(Cc3ccccc3-c3cccs3)C2)cc1C.
What is the InChIKey of 1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is XKQMMQUBRWLKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-18-14-19(9-10-23(18)31-2)15-25(29)28-12-11-27-26(30)21(17-28)16-20-6-3-4-7-22(20)24-8-5-13-32-24/h3-10,13-14,21H,11-12,15-17H2,1-2H3,(H,27,30).
What are the key properties of 1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 448.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).