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

C22H26N2O5S — CID 110083127

IUPACN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESO=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1
InChIInChI=1S/C22H26N2O5S/c25-20-15-30(27,28)14-19(20)24-21(26)22(6-9-29-10-7-22)12-16-3-1-4-17(11-16)18-5-2-8-23-13-18/h1-5,8,11,13,19-20,25H,6-7,9-10,12,14-15H2,(H,24,26)/t19-,20-/m1/s1
InChIKeyLFIPHUNGUMBZOY-WOJBJXKFSA-N
MW430.53 g/mol
LogP1.36
Rot. Bonds5

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

N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (PubChem CID 110083127) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
PubChem CID110083127
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC NameN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
SMILESO=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1
InChIInChI=1S/C22H26N2O5S/c25-20-15-30(27,28)14-19(20)24-21(26)22(6-9-29-10-7-22)12-16-3-1-4-17(11-16)18-5-2-8-23-13-18/h1-5,8,11,13,19-20,25H,6-7,9-10,12,14-15H2,(H,24,26)/t19-,20-/m1/s1
InChIKeyLFIPHUNGUMBZOY-WOJBJXKFSA-N
XLogP1.36
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-phenylethyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 129455017
N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083112
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
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 124958697
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110088169
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082869
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-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-morpholin-4-yl-4-pyridin-3-ylthiophene-2-carboxamide
CID 46953657

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The IUPAC name of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide (CID 110083127) is N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1.
What is the InChIKey of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
The InChIKey is LFIPHUNGUMBZOY-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H26N2O5S/c25-20-15-30(27,28)14-19(20)24-21(26)22(6-9-29-10-7-22)12-16-3-1-4-17(11-16)18-5-2-8-23-13-18/h1-5,8,11,13,19-20,25H,6-7,9-10,12,14-15H2,(H,24,26)/t19-,20-/m1/s1.
What are the key properties of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide?
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 110083127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).