N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide

C13H14ClFN2O2S — CID 129381058

IUPACN-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide
SMILESCN(C(=O)C(=O)Nc1ccc(F)cc1Cl)[C@H]1CCSC1
InChIInChI=1S/C13H14ClFN2O2S/c1-17(9-4-5-20-7-9)13(19)12(18)16-11-3-2-8(15)6-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyOJEAFGLVUDJAFX-VIFPVBQESA-N
MW316.79 g/mol
LogP2.38
Rot. Bonds2

About N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide

N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide (PubChem CID 129381058) has the molecular formula C13H14ClFN2O2S and a molecular weight of 316.79 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide
PubChem CID129381058
Molecular FormulaC13H14ClFN2O2S
Molecular Weight316.79 g/mol
Exact Mass316.04
IUPAC NameN-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide
SMILESCN(C(=O)C(=O)Nc1ccc(F)cc1Cl)[C@H]1CCSC1
InChIInChI=1S/C13H14ClFN2O2S/c1-17(9-4-5-20-7-9)13(19)12(18)16-11-3-2-8(15)6-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyOJEAFGLVUDJAFX-VIFPVBQESA-N
XLogP2.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-N'-methyl-N'-[(3R)-thiolan-3-yl]oxamide
CID 99617089
N'-cyclohexyl-N-(2,4-difluorophenyl)-N'-methyloxamide
CID 108503869
N-(2-chloro-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoacetamide
CID 47336644
2-[(2-chloro-4-fluorophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978336
N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide
CID 75437498
N-(2-chloro-4-fluorophenyl)thian-4-amine
CID 43511380
2-[(2-amino-1-cyclopropylethyl)-methylamino]-N-(2-chloro-4-fluorophenyl)acetamide
CID 116652730
3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea
CID 43469117
methyl N-(2-chloro-4-fluorophenyl)carbamate
CID 115579852
methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate
CID 112616550
1-(2-chloro-4-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 114064022
3-amino-4-chloro-N-methyl-N-(thiolan-3-yl)benzamide
CID 43296251

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide (CID 129381058) is N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide is CN(C(=O)C(=O)Nc1ccc(F)cc1Cl)[C@H]1CCSC1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide?
The InChIKey is OJEAFGLVUDJAFX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14ClFN2O2S/c1-17(9-4-5-20-7-9)13(19)12(18)16-11-3-2-8(15)6-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide?
N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide has a molecular weight of 316.79 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide is sourced from PubChem (CID 129381058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).