(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one

C24H31N3O4S — CID 26223777

IUPAC(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
SMILESO=C(CCc1cccs1)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2cccnc2)C1
InChIInChI=1S/C24H31N3O4S/c28-23(6-5-22-4-2-12-32-22)27-16-21(31-18-20-3-1-9-25-13-20)15-26(24(29)17-27)14-19-7-10-30-11-8-19/h1-4,9,12-13,19,21H,5-8,10-11,14-18H2/t21-/m1/s1
InChIKeyHHHQIKNKHLIYGF-OAQYLSRUSA-N
MW457.60 g/mol
LogP2.76
Rot. Bonds8

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

(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one (PubChem CID 26223777) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is (6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
PubChem CID26223777
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
SMILESO=C(CCc1cccs1)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2cccnc2)C1
InChIInChI=1S/C24H31N3O4S/c28-23(6-5-22-4-2-12-32-22)27-16-21(31-18-20-3-1-9-25-13-20)15-26(24(29)17-27)14-19-7-10-30-11-8-19/h1-4,9,12-13,19,21H,5-8,10-11,14-18H2/t21-/m1/s1
InChIKeyHHHQIKNKHLIYGF-OAQYLSRUSA-N
XLogP2.76
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
CID 26147313
1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
CID 45163570
(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226187
1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 70761084
1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45164788
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 26133078
4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160042
1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70786893
1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45161265
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
(7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124909459
(6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26232462

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one?
The IUPAC name of (6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one (CID 26223777) is (6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one is O=C(CCc1cccs1)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2cccnc2)C1.
What is the InChIKey of (6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one?
The InChIKey is HHHQIKNKHLIYGF-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N3O4S/c28-23(6-5-22-4-2-12-32-22)27-16-21(31-18-20-3-1-9-25-13-20)15-26(24(29)17-27)14-19-7-10-30-11-8-19/h1-4,9,12-13,19,21H,5-8,10-11,14-18H2/t21-/m1/s1.
What are the key properties of (6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one?
(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one has a molecular weight of 457.60 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26223777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).