[(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone

C17H24N2O3S — CID 97352110

IUPAC[(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
SMILESO=C([C@@H]1CCCCS1(=O)=O)N1CCCCC[C@@H]1c1ccncc1
InChIInChI=1S/C17H24N2O3S/c20-17(16-7-3-5-13-23(16,21)22)19-12-4-1-2-6-15(19)14-8-10-18-11-9-14/h8-11,15-16H,1-7,12-13H2/t15-,16+/m1/s1
InChIKeyWFMAHBILHJGHLL-CVEARBPZSA-N
MW336.46 g/mol
LogP2.49
Rot. Bonds2

About [(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone

[(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone (PubChem CID 97352110) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is [(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
PubChem CID97352110
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name[(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
SMILESO=C([C@@H]1CCCCS1(=O)=O)N1CCCCC[C@@H]1c1ccncc1
InChIInChI=1S/C17H24N2O3S/c20-17(16-7-3-5-13-23(16,21)22)19-12-4-1-2-6-15(19)14-8-10-18-11-9-14/h8-11,15-16H,1-7,12-13H2/t15-,16+/m1/s1
InChIKeyWFMAHBILHJGHLL-CVEARBPZSA-N
XLogP2.49
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone with MolForge

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Related Compounds

cyclobutyl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939217
(1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635971
N-(4-hydroxycyclohexyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 110894690
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone
CID 95570301
(1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764368
(2R)-N-(1H-pyrazol-4-yl)-2-pyridin-4-ylazepane-1-carboxamide
CID 94661720
(2S)-N-(1H-pyrazol-4-yl)-2-pyridin-4-ylazepane-1-carboxamide
CID 94661719
(4R)-1-(cyclopropylmethyl)-4-[(2R)-2-pyridin-4-ylazepane-1-carbonyl]pyrrolidin-2-one
CID 97084977
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 95234107
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55764471
pyrazin-2-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24631463
N-[1-amino-2-(methylamino)ethyl]-2-oxo-2-(2-pyridin-4-ylpiperidin-1-yl)acetamide
CID 175636918

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone?
The IUPAC name of [(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone (CID 97352110) is [(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone.
What is the SMILES notation for [(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone?
The canonical SMILES for [(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone is O=C([C@@H]1CCCCS1(=O)=O)N1CCCCC[C@@H]1c1ccncc1.
What is the InChIKey of [(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone?
The InChIKey is WFMAHBILHJGHLL-CVEARBPZSA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-17(16-7-3-5-13-23(16,21)22)19-12-4-1-2-6-15(19)14-8-10-18-11-9-14/h8-11,15-16H,1-7,12-13H2/t15-,16+/m1/s1.
What are the key properties of [(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone?
[(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone has a molecular weight of 336.46 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone is sourced from PubChem (CID 97352110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).