1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C20H24N2O3S — CID 94045090

IUPAC1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C20H24N2O3S/c1-25-17-11-9-16(10-12-17)18-7-3-2-5-13-21(18)19(23)15-26-20-8-4-6-14-22(20)24/h4,6,8-12,14,18H,2-3,5,7,13,15H2,1H3/t18-/m1/s1
InChIKeyLTLBZFWOVZNWML-GOSISDBHSA-N
MW372.49 g/mol
LogP3.56
Rot. Bonds5

About 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 94045090) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID94045090
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)CSc2cccc[n+]2[O-])cc1
InChIInChI=1S/C20H24N2O3S/c1-25-17-11-9-16(10-12-17)18-7-3-2-5-13-21(18)19(23)15-26-20-8-4-6-14-22(20)24/h4,6,8-12,14,18H,2-3,5,7,13,15H2,1H3/t18-/m1/s1
InChIKeyLTLBZFWOVZNWML-GOSISDBHSA-N
XLogP3.56
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 97007551
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 39687325
1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 42890766
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 42920541
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 78791464
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one
CID 60554330

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 94045090) is 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is COc1ccc([C@H]2CCCCCN2C(=O)CSc2cccc[n+]2[O-])cc1.
What is the InChIKey of 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is LTLBZFWOVZNWML-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-25-17-11-9-16(10-12-17)18-7-3-2-5-13-21(18)19(23)15-26-20-8-4-6-14-22(20)24/h4,6,8-12,14,18H,2-3,5,7,13,15H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 372.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 94045090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).