N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide

C20H30N2O4S — CID 124811995

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide
SMILESCOc1ccc([C@@H]2CCCCCN2CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H30N2O4S/c1-21(17-11-13-27(24,25)15-17)20(23)14-22-12-5-3-4-6-19(22)16-7-9-18(26-2)10-8-16/h7-10,17,19H,3-6,11-15H2,1-2H3/t17-,19-/m0/s1
InChIKeyPKWZZPGFVPLFEX-HKUYNNGSSA-N
MW394.54 g/mol
LogP2.26
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide (PubChem CID 124811995) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide
PubChem CID124811995
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide
SMILESCOc1ccc([C@@H]2CCCCCN2CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H30N2O4S/c1-21(17-11-13-27(24,25)15-17)20(23)14-22-12-5-3-4-6-19(22)16-7-9-18(26-2)10-8-16/h7-10,17,19H,3-6,11-15H2,1-2H3/t17-,19-/m0/s1
InChIKeyPKWZZPGFVPLFEX-HKUYNNGSSA-N
XLogP2.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide
CID 51673209
2-[2-(4-methoxyphenyl)azepan-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60505377
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
N-(1,1-dioxothiolan-3-yl)-2-(2-ethylpiperidin-1-yl)-N-methylacetamide
CID 109001904
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide
CID 124823907
N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 60570471
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-methylacetamide
CID 60690133
N,N-dibutyl-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 174948159
N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 41083446
N-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)cyclohexanecarboxamide
CID 102565825
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
2-[2-(4-methoxyphenyl)azepan-1-yl]-N-pentan-3-ylacetamide
CID 18094941

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide (CID 124811995) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide is COc1ccc([C@@H]2CCCCCN2CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide?
The InChIKey is PKWZZPGFVPLFEX-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-21(17-11-13-27(24,25)15-17)20(23)14-22-12-5-3-4-6-19(22)16-7-9-18(26-2)10-8-16/h7-10,17,19H,3-6,11-15H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide has a molecular weight of 394.54 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide is sourced from PubChem (CID 124811995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).