(3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide

C19H22N2O4S — CID 51950007

IUPAC(3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1ccc(C)c(Oc2ccc(CNC(=O)[C@@H]3CCS(=O)(=O)C3)cn2)c1
InChIInChI=1S/C19H22N2O4S/c1-13-3-4-14(2)17(9-13)25-18-6-5-15(10-20-18)11-21-19(22)16-7-8-26(23,24)12-16/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyDLCXUULOPCXMMH-MRXNPFEDSA-N
MW374.46 g/mol
LogP2.54
Rot. Bonds5

About (3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide

(3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 51950007) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID51950007
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1ccc(C)c(Oc2ccc(CNC(=O)[C@@H]3CCS(=O)(=O)C3)cn2)c1
InChIInChI=1S/C19H22N2O4S/c1-13-3-4-14(2)17(9-13)25-18-6-5-15(10-20-18)11-21-19(22)16-7-8-26(23,24)12-16/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyDLCXUULOPCXMMH-MRXNPFEDSA-N
XLogP2.54
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide with MolForge

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Related Compounds

(2R)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 95233356
(3R)-1-(cyclopropylmethyl)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 51950000
2-cyano-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-methylpropanamide
CID 60530398
N-[2-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 55713590
4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 55713360
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
CID 46478525
4-(2-amino-2-oxoethoxy)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-3,5-dimethoxybenzamide
CID 55713703
4-cyano-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2,6-difluorobenzamide
CID 71922134
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 154843635
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 51123369
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 55725072

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide (CID 51950007) is (3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide is Cc1ccc(C)c(Oc2ccc(CNC(=O)[C@@H]3CCS(=O)(=O)C3)cn2)c1.
What is the InChIKey of (3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is DLCXUULOPCXMMH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-13-3-4-14(2)17(9-13)25-18-6-5-15(10-20-18)11-21-19(22)16-7-8-26(23,24)12-16/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,21,22)/t16-/m1/s1.
What are the key properties of (3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 51950007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).