6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

C24H30N2O4S — CID 45160740

IUPAC6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(CCc3ccccc3)C(=O)CN(C(=O)CSC)C2)c1
InChIInChI=1S/C24H30N2O4S/c1-29-21-10-6-9-20(13-21)17-30-22-14-25(12-11-19-7-4-3-5-8-19)23(27)16-26(15-22)24(28)18-31-2/h3-10,13,22H,11-12,14-18H2,1-2H3
InChIKeyZMALQCXMJUVUAB-UHFFFAOYSA-N
MW442.58 g/mol
LogP2.86
Rot. Bonds9

About 6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one (PubChem CID 45160740) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
PubChem CID45160740
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(CCc3ccccc3)C(=O)CN(C(=O)CSC)C2)c1
InChIInChI=1S/C24H30N2O4S/c1-29-21-10-6-9-20(13-21)17-30-22-14-25(12-11-19-7-4-3-5-8-19)23(27)16-26(15-22)24(28)18-31-2/h3-10,13,22H,11-12,14-18H2,1-2H3
InChIKeyZMALQCXMJUVUAB-UHFFFAOYSA-N
XLogP2.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230596
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230598
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26138132
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26224255
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 45160798
(6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26225407
(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26223405
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepan-2-one
CID 45159623
N,N-diethyl-2-[[(6R)-4-(2-methylsulfanylacetyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26222998
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 26146741
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45164574
6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 45161211

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
The IUPAC name of 6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one (CID 45160740) is 6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one is COc1cccc(COC2CN(CCc3ccccc3)C(=O)CN(C(=O)CSC)C2)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
The InChIKey is ZMALQCXMJUVUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-29-21-10-6-9-20(13-21)17-30-22-14-25(12-11-19-7-4-3-5-8-19)23(27)16-26(15-22)24(28)18-31-2/h3-10,13,22H,11-12,14-18H2,1-2H3.
What are the key properties of 6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one has a molecular weight of 442.58 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45160740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).