(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C26H33N3O4S — CID 26226187

IUPAC(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCSc1ccc(CC(=O)N2CC(=O)N(CC3CCOCC3)C[C@H](OCc3cccnc3)C2)cc1
InChIInChI=1S/C26H33N3O4S/c1-34-24-6-4-20(5-7-24)13-25(30)29-17-23(33-19-22-3-2-10-27-14-22)16-28(26(31)18-29)15-21-8-11-32-12-9-21/h2-7,10,14,21,23H,8-9,11-13,15-19H2,1H3/t23-/m0/s1
InChIKeyHERXOVYELKBVRL-QHCPKHFHSA-N
MW483.63 g/mol
LogP3.03
Rot. Bonds8

About (6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26226187) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is (6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26226187
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCSc1ccc(CC(=O)N2CC(=O)N(CC3CCOCC3)C[C@H](OCc3cccnc3)C2)cc1
InChIInChI=1S/C26H33N3O4S/c1-34-24-6-4-20(5-7-24)13-25(30)29-17-23(33-19-22-3-2-10-27-14-22)16-28(26(31)18-29)15-21-8-11-32-12-9-21/h2-7,10,14,21,23H,8-9,11-13,15-19H2,1H3/t23-/m0/s1
InChIKeyHERXOVYELKBVRL-QHCPKHFHSA-N
XLogP3.03
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-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
(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 26223777
(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26145780
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45161265
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one
CID 26146679
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380
(7S)-5-(oxan-4-ylmethyl)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124909459
4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160042
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 26226187) is (6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is CSc1ccc(CC(=O)N2CC(=O)N(CC3CCOCC3)C[C@H](OCc3cccnc3)C2)cc1.
What is the InChIKey of (6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is HERXOVYELKBVRL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-34-24-6-4-20(5-7-24)13-25(30)29-17-23(33-19-22-3-2-10-27-14-22)16-28(26(31)18-29)15-21-8-11-32-12-9-21/h2-7,10,14,21,23H,8-9,11-13,15-19H2,1H3/t23-/m0/s1.
What are the key properties of (6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 483.63 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26226187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).