6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one

C22H31N5O4S — CID 45161211

IUPAC6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(C(=O)CSc3nncn3C)CC(=O)N(CC(C)C)C2)c1
InChIInChI=1S/C22H31N5O4S/c1-16(2)9-26-10-19(31-13-17-6-5-7-18(8-17)30-4)11-27(12-20(26)28)21(29)14-32-22-24-23-15-25(22)3/h5-8,15-16,19H,9-14H2,1-4H3
InChIKeyCTMLQMMUMZPINB-UHFFFAOYSA-N
MW461.59 g/mol
LogP1.83
Rot. Bonds9

About 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one

6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one (PubChem CID 45161211) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
PubChem CID45161211
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC Name6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(C(=O)CSc3nncn3C)CC(=O)N(CC(C)C)C2)c1
InChIInChI=1S/C22H31N5O4S/c1-16(2)9-26-10-19(31-13-17-6-5-7-18(8-17)30-4)11-27(12-20(26)28)21(29)14-32-22-24-23-15-25(22)3/h5-8,15-16,19H,9-14H2,1-4H3
InChIKeyCTMLQMMUMZPINB-UHFFFAOYSA-N
XLogP1.83
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one with MolForge

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Related Compounds

(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 26144674
6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 45160740
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512
4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45163715
4-[(4-hydroxyphenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45163295
(6S)-4-(5-acetylthiophene-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26227807
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 26146741
(6R)-4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26225778
methyl 3-[6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methylpyrazol-1-yl)acetyl]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45164297
(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
(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one
CID 26145530

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one?
The IUPAC name of 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) is 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one?
The canonical SMILES for 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one is COc1cccc(COC2CN(C(=O)CSc3nncn3C)CC(=O)N(CC(C)C)C2)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one?
The InChIKey is CTMLQMMUMZPINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-16(2)9-26-10-19(31-13-17-6-5-7-18(8-17)30-4)11-27(12-20(26)28)21(29)14-32-22-24-23-15-25(22)3/h5-8,15-16,19H,9-14H2,1-4H3.
What are the key properties of 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one?
6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one has a molecular weight of 461.59 g/mol, XLogP of 1.83, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 45161211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).