N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C14H18N2O3S — CID 41453015

IUPACN'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCSc1cccc(NC(=O)C(=O)NC[C@H]2CCCO2)c1
InChIInChI=1S/C14H18N2O3S/c1-20-12-6-2-4-10(8-12)16-14(18)13(17)15-9-11-5-3-7-19-11/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,15,17)(H,16,18)/t11-/m1/s1
InChIKeyXVKYGSBGVUWPFP-LLVKDONJSA-N
MW294.38 g/mol
LogP1.64
Rot. Bonds4

About N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 41453015) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID41453015
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCSc1cccc(NC(=O)C(=O)NC[C@H]2CCCO2)c1
InChIInChI=1S/C14H18N2O3S/c1-20-12-6-2-4-10(8-12)16-14(18)13(17)15-9-11-5-3-7-19-11/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,15,17)(H,16,18)/t11-/m1/s1
InChIKeyXVKYGSBGVUWPFP-LLVKDONJSA-N
XLogP1.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 2274084
N-(oxolan-2-ylmethyl)-N'-phenyloxamide
CID 3114289
N'-(4-acetamidophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7379139
N-[[(2R)-oxolan-2-yl]methyl]-N'-pyridin-4-yloxamide
CID 41453086
N'-(3-chloro-4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7256111
N'-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 2037808
N'-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7585533
N-(2-hydroxyethyl)-N'-(3-methylsulfanylphenyl)oxamide
CID 44997522
N-cyclohexyl-N'-(3-methylsulfanylphenyl)oxamide
CID 18588616
N-[[(2S)-oxolan-2-yl]methyl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 2291222
1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea
CID 119064472
5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 3889646

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 41453015) is N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide is CSc1cccc(NC(=O)C(=O)NC[C@H]2CCCO2)c1.
What is the InChIKey of N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is XVKYGSBGVUWPFP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-20-12-6-2-4-10(8-12)16-14(18)13(17)15-9-11-5-3-7-19-11/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,15,17)(H,16,18)/t11-/m1/s1.
What are the key properties of N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 294.38 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 41453015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).