N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide

C22H30N2O4S — CID 51723942

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
SMILESO=C(CN1CC=C(c2ccccc2)CC1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H30N2O4S/c25-22(16-23-11-8-19(9-12-23)18-5-2-1-3-6-18)24(15-21-7-4-13-28-21)20-10-14-29(26,27)17-20/h1-3,5-6,8,20-21H,4,7,9-17H2/t20-,21+/m0/s1
InChIKeyVMLNRBQNEHVXGU-LEWJYISDSA-N
MW418.56 g/mol
LogP1.97
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide (PubChem CID 51723942) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
PubChem CID51723942
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
SMILESO=C(CN1CC=C(c2ccccc2)CC1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H30N2O4S/c25-22(16-23-11-8-19(9-12-23)18-5-2-1-3-6-18)24(15-21-7-4-13-28-21)20-10-14-29(26,27)17-20/h1-3,5-6,8,20-21H,4,7,9-17H2/t20-,21+/m0/s1
InChIKeyVMLNRBQNEHVXGU-LEWJYISDSA-N
XLogP1.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 124740906
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 40881244
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449873
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872
N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409815
2-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409841
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-phenylphenoxy)acetamide
CID 41312184
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3R)-3-methylpiperidin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124740920
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40847111
2-(4-benzoylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 26918260
2-[benzyl(propyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409905
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide
CID 8019925

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide (CID 51723942) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide is O=C(CN1CC=C(c2ccccc2)CC1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide?
The InChIKey is VMLNRBQNEHVXGU-LEWJYISDSA-N. The full InChI is InChI=1S/C22H30N2O4S/c25-22(16-23-11-8-19(9-12-23)18-5-2-1-3-6-18)24(15-21-7-4-13-28-21)20-10-14-29(26,27)17-20/h1-3,5-6,8,20-21H,4,7,9-17H2/t20-,21+/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide has a molecular weight of 418.56 g/mol, XLogP of 1.97, 6 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]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide is sourced from PubChem (CID 51723942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).