N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

C22H18ClFN2O2S — CID 93128491

IUPACN-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILESO=C(c1cccs1)N(Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2F)=NO1
InChIInChI=1S/C22H18ClFN2O2S/c23-16-6-3-5-15(11-16)13-26(22(27)21-9-4-10-29-21)14-17-12-20(25-28-17)18-7-1-2-8-19(18)24/h1-11,17H,12-14H2/t17-/m1/s1
InChIKeyZYBMMLQOQFPPIR-QGZVFWFLSA-N
MW428.92 g/mol
LogP5.38
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 93128491) has the molecular formula C22H18ClFN2O2S and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID93128491
Molecular FormulaC22H18ClFN2O2S
Molecular Weight428.92 g/mol
Exact Mass428.08
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILESO=C(c1cccs1)N(Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2F)=NO1
InChIInChI=1S/C22H18ClFN2O2S/c23-16-6-3-5-15(11-16)13-26(22(27)21-9-4-10-29-21)14-17-12-20(25-28-17)18-7-1-2-8-19(18)24/h1-11,17H,12-14H2/t17-/m1/s1
InChIKeyZYBMMLQOQFPPIR-QGZVFWFLSA-N
XLogP5.38
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-chlorophenyl)methyl]thiophene-2-carboxamide
CID 93307744
N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 42815721
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]thiophene-2-carboxamide
CID 42815681
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 42669711
N-[(3-chlorophenyl)methyl]-N-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluorobenzamide
CID 93307595
N-[(2-chlorophenyl)methyl]-N-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 93308175
N-benzyl-N-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 42790217
N-benzyl-N-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methylbenzamide
CID 7282967
2-[(3-chlorophenyl)methyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-1-phenylethanol
CID 46014291
N-benzyl-N-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxyacetamide
CID 7231245
N-[(3-chlorophenyl)methyl]-3-fluoro-N-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 42815978
2-fluoro-N-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 93307617

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (CID 93128491) is N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is O=C(c1cccs1)N(Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2F)=NO1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ZYBMMLQOQFPPIR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18ClFN2O2S/c23-16-6-3-5-15(11-16)13-26(22(27)21-9-4-10-29-21)14-17-12-20(25-28-17)18-7-1-2-8-19(18)24/h1-11,17H,12-14H2/t17-/m1/s1.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 93128491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).