1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one

C24H30N4O4S — CID 45163570

IUPAC1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
SMILESO=C(CSc1ccccn1)N1CC(=O)N(CC2CCOCC2)CC(OCc2cccnc2)C1
InChIInChI=1S/C24H30N4O4S/c29-23-16-28(24(30)18-33-22-5-1-2-9-26-22)15-21(32-17-20-4-3-8-25-12-20)14-27(23)13-19-6-10-31-11-7-19/h1-5,8-9,12,19,21H,6-7,10-11,13-18H2
InChIKeyGQGQTCGKIORACO-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.25
Rot. Bonds8

About 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one

1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one (PubChem CID 45163570) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
PubChem CID45163570
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
SMILESO=C(CSc1ccccn1)N1CC(=O)N(CC2CCOCC2)CC(OCc2cccnc2)C1
InChIInChI=1S/C24H30N4O4S/c29-23-16-28(24(30)18-33-22-5-1-2-9-26-22)15-21(32-17-20-4-3-8-25-12-20)14-27(23)13-19-6-10-31-11-7-19/h1-5,8-9,12,19,21H,6-7,10-11,13-18H2
InChIKeyGQGQTCGKIORACO-UHFFFAOYSA-N
XLogP2.25
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
CID 26147313
(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 26223777
(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226187
1-benzyl-6-(pyridin-2-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
CID 45159490
1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45164788
4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160042
1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45161265
(7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124909459
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
(6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26225258
(6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26138489
(6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26223323

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one?
The IUPAC name of 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one (CID 45163570) is 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one is O=C(CSc1ccccn1)N1CC(=O)N(CC2CCOCC2)CC(OCc2cccnc2)C1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one?
The InChIKey is GQGQTCGKIORACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c29-23-16-28(24(30)18-33-22-5-1-2-9-26-22)15-21(32-17-20-4-3-8-25-12-20)14-27(23)13-19-6-10-31-11-7-19/h1-5,8-9,12,19,21H,6-7,10-11,13-18H2.
What are the key properties of 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one?
1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one has a molecular weight of 470.60 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45163570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).