1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

C17H25N3O4S2 — CID 7569990

IUPAC1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
SMILESO=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N1CCCCCC1
InChIInChI=1S/C17H25N3O4S2/c21-17(19-7-3-1-2-4-8-19)14-25-16-6-5-15(13-18-16)26(22,23)20-9-11-24-12-10-20/h5-6,13H,1-4,7-12,14H2
InChIKeyIXVRUIMULBDLCF-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.60
Rot. Bonds5

About 1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (PubChem CID 7569990) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
PubChem CID7569990
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC Name1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
SMILESO=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N1CCCCCC1
InChIInChI=1S/C17H25N3O4S2/c21-17(19-7-3-1-2-4-8-19)14-25-16-6-5-15(13-18-16)26(22,23)20-9-11-24-12-10-20/h5-6,13H,1-4,7-12,14H2
InChIKeyIXVRUIMULBDLCF-UHFFFAOYSA-N
XLogP1.60
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone with MolForge

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Related Compounds

1-morpholin-4-yl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 7561679
1-(2-methylmorpholin-4-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 24578006
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 24580143
N,N-bis(2-methylpropyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 55377579
N-carbamoyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7561697
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 16602081
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-1-naphthalen-2-ylethanone
CID 38974013
4-[[6-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 17390596
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7774852
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7774854
N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 17429620
2-methylsulfanyl-1-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethanone
CID 24633618

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (CID 7569990) is 1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The InChIKey is IXVRUIMULBDLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S2/c21-17(19-7-3-1-2-4-8-19)14-25-16-6-5-15(13-18-16)26(22,23)20-9-11-24-12-10-20/h5-6,13H,1-4,7-12,14H2.
What are the key properties of 1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone has a molecular weight of 399.54 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is sourced from PubChem (CID 7569990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).