N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide

C13H18N2O4S — CID 156608956

IUPACN-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide
SMILESCN(C(=O)CCc1ccncc1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C13H18N2O4S/c1-15(11-8-20(18,19)9-12(11)16)13(17)3-2-10-4-6-14-7-5-10/h4-7,11-12,16H,2-3,8-9H2,1H3
InChIKeyKJFAAAXCGFDIMJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP-0.37
Rot. Bonds4

About N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide

N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide (PubChem CID 156608956) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide.

Molecular Properties

Compound NameN-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide
PubChem CID156608956
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide
SMILESCN(C(=O)CCc1ccncc1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C13H18N2O4S/c1-15(11-8-20(18,19)9-12(11)16)13(17)3-2-10-4-6-14-7-5-10/h4-7,11-12,16H,2-3,8-9H2,1H3
InChIKeyKJFAAAXCGFDIMJ-UHFFFAOYSA-N
XLogP-0.37
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide?
The IUPAC name of N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide (CID 156608956) is N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide.
What is the SMILES notation for N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide?
The canonical SMILES for N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide is CN(C(=O)CCc1ccncc1)C1CS(=O)(=O)CC1O.
What is the InChIKey of N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide?
The InChIKey is KJFAAAXCGFDIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-15(11-8-20(18,19)9-12(11)16)13(17)3-2-10-4-6-14-7-5-10/h4-7,11-12,16H,2-3,8-9H2,1H3.
What are the key properties of N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide?
N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide has a molecular weight of 298.36 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 156608956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).