N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide

C21H26N2O5S — CID 172662377

IUPACN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide
SMILESCc1ccn(-c2cccc(C(C)C)c2)c(=O)c1C(=O)N(C)[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C21H26N2O5S/c1-13(2)15-6-5-7-16(10-15)23-9-8-14(3)19(21(23)26)20(25)22(4)17-11-29(27,28)12-18(17)24/h5-10,13,17-18,24H,11-12H2,1-4H3/t17-,18-/m1/s1
InChIKeySJCHDSZFSFXTTR-QZTJIDSGSA-N
MW418.52 g/mol
LogP1.50
Rot. Bonds4

About N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide

N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide (PubChem CID 172662377) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide
PubChem CID172662377
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide
SMILESCc1ccn(-c2cccc(C(C)C)c2)c(=O)c1C(=O)N(C)[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C21H26N2O5S/c1-13(2)15-6-5-7-16(10-15)23-9-8-14(3)19(21(23)26)20(25)22(4)17-11-29(27,28)12-18(17)24/h5-10,13,17-18,24H,11-12H2,1-4H3/t17-,18-/m1/s1
InChIKeySJCHDSZFSFXTTR-QZTJIDSGSA-N
XLogP1.50
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-(2-propan-2-yl-2,5-dihydropyrrole-1-carbonyl)-1-(3-propan-2-ylphenyl)pyridin-2-one
CID 172659668
methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate
CID 172666662
4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one
CID 172668809
3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride
CID 172912565
4-methyl-1-(3-propan-2-ylphenyl)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyridin-2-one
CID 172655760
N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide
CID 172666690
1-[3-[cyclohexyl(methyl)carbamoyl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid
CID 170510576
4-methyl-1-(3-propan-2-ylphenyl)-3-(2-pyridin-3-ylmorpholine-4-carbonyl)pyridin-2-one
CID 172665946
3-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one
CID 172662628
4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 102566146
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
CID 29257379
4-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 172665514

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide (CID 172662377) is N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide is Cc1ccn(-c2cccc(C(C)C)c2)c(=O)c1C(=O)N(C)[C@@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide?
The InChIKey is SJCHDSZFSFXTTR-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-13(2)15-6-5-7-16(10-15)23-9-8-14(3)19(21(23)26)20(25)22(4)17-11-29(27,28)12-18(17)24/h5-10,13,17-18,24H,11-12H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide?
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 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]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 172662377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).