(6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide

C18H21N3O5S — CID 75367694

IUPAC(6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide
SMILESCS(=O)(=O)c1ccc(O[C@H]2COCCN(C(=O)Nc3cccnc3)C2)cc1
InChIInChI=1S/C18H21N3O5S/c1-27(23,24)17-6-4-15(5-7-17)26-16-12-21(9-10-25-13-16)18(22)20-14-3-2-8-19-11-14/h2-8,11,16H,9-10,12-13H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyVPMYOKXCTUPHTG-MRXNPFEDSA-N
MW391.45 g/mol
LogP1.80
Rot. Bonds4

About (6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide

(6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide (PubChem CID 75367694) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide
PubChem CID75367694
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide
SMILESCS(=O)(=O)c1ccc(O[C@H]2COCCN(C(=O)Nc3cccnc3)C2)cc1
InChIInChI=1S/C18H21N3O5S/c1-27(23,24)17-6-4-15(5-7-17)26-16-12-21(9-10-25-13-16)18(22)20-14-3-2-8-19-11-14/h2-8,11,16H,9-10,12-13H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyVPMYOKXCTUPHTG-MRXNPFEDSA-N
XLogP1.80
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide?
The IUPAC name of (6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide (CID 75367694) is (6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide is CS(=O)(=O)c1ccc(O[C@H]2COCCN(C(=O)Nc3cccnc3)C2)cc1.
What is the InChIKey of (6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide?
The InChIKey is VPMYOKXCTUPHTG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-27(23,24)17-6-4-15(5-7-17)26-16-12-21(9-10-25-13-16)18(22)20-14-3-2-8-19-11-14/h2-8,11,16H,9-10,12-13H2,1H3,(H,20,22)/t16-/m1/s1.
What are the key properties of (6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide?
(6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 75367694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).