1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide

C19H21NO4S — CID 55689181

IUPAC1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide
SMILESO=C(NCc1ccc(COc2ccccc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21NO4S/c21-19(17-10-11-25(22,23)14-17)20-12-15-6-8-16(9-7-15)13-24-18-4-2-1-3-5-18/h1-9,17H,10-14H2,(H,20,21)
InChIKeyVEBWLMAOJASAJA-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.32
Rot. Bonds6

About 1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide

1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide (PubChem CID 55689181) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide
PubChem CID55689181
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide
SMILESO=C(NCc1ccc(COc2ccccc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21NO4S/c21-19(17-10-11-25(22,23)14-17)20-12-15-6-8-16(9-7-15)13-24-18-4-2-1-3-5-18/h1-9,17H,10-14H2,(H,20,21)
InChIKeyVEBWLMAOJASAJA-UHFFFAOYSA-N
XLogP2.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-N-[[3-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide
CID 55903865
2-(1,1-dioxothiolan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 55688953
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377
N-[[4-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 119286636
1-(benzenesulfonyl)-N-[[4-(phenoxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 39508472
1,1-dioxo-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]thiolane-3-carboxamide
CID 18090487
N-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119283165
3-amino-N-[(4-phenylmethoxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119712143
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
N-[2-[2-[(3R)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]benzamide
CID 9082212
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
CID 95254525
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide (CID 55689181) is 1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide is O=C(NCc1ccc(COc2ccccc2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide?
The InChIKey is VEBWLMAOJASAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-19(17-10-11-25(22,23)14-17)20-12-15-6-8-16(9-7-15)13-24-18-4-2-1-3-5-18/h1-9,17H,10-14H2,(H,20,21).
What are the key properties of 1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide?
1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide is sourced from PubChem (CID 55689181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).