N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide

C23H28N2O4S — CID 110082869

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCC1(NC(=O)C2(Cc3ccc(-c4cccnc4)cc3)CCOCC2)CCS(=O)(=O)C1
InChIInChI=1S/C23H28N2O4S/c1-22(10-14-30(27,28)17-22)25-21(26)23(8-12-29-13-9-23)15-18-4-6-19(7-5-18)20-3-2-11-24-16-20/h2-7,11,16H,8-10,12-15,17H2,1H3,(H,25,26)
InChIKeyOFSKHALOMNMLAG-UHFFFAOYSA-N
MW428.55 g/mol
LogP2.78
Rot. Bonds5

About N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide

N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (PubChem CID 110082869) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
PubChem CID110082869
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESCC1(NC(=O)C2(Cc3ccc(-c4cccnc4)cc3)CCOCC2)CCS(=O)(=O)C1
InChIInChI=1S/C23H28N2O4S/c1-22(10-14-30(27,28)17-22)25-21(26)23(8-12-29-13-9-23)15-18-4-6-19(7-5-18)20-3-2-11-24-16-20/h2-7,11,16H,8-10,12-15,17H2,1H3,(H,25,26)
InChIKeyOFSKHALOMNMLAG-UHFFFAOYSA-N
XLogP2.78
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide with MolForge

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Related Compounds

N-(1-methylcyclobutyl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082879
N-(2-hydroxyethyl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082855
N-(1-hydroxypropan-2-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082863
N-(oxolan-2-ylmethyl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082846
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083127
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 125011131
N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124977494
N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083112
N-(2-phenylethyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 129455017
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124958697
N-[(2R)-1-methoxypropan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124952155
N-[(2S)-1-hydroxybutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 125010649

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (CID 110082869) is N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is CC1(NC(=O)C2(Cc3ccc(-c4cccnc4)cc3)CCOCC2)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The InChIKey is OFSKHALOMNMLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-22(10-14-30(27,28)17-22)25-21(26)23(8-12-29-13-9-23)15-18-4-6-19(7-5-18)20-3-2-11-24-16-20/h2-7,11,16H,8-10,12-15,17H2,1H3,(H,25,26).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide has a molecular weight of 428.55 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 110082869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).