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

C22H19ClN2O2S — CID 42815721

IUPACN-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILESO=C(c1cccs1)N(Cc1ccccc1)CC1CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C22H19ClN2O2S/c23-19-10-5-4-9-18(19)20-13-17(27-24-20)15-25(14-16-7-2-1-3-8-16)22(26)21-11-6-12-28-21/h1-12,17H,13-15H2
InChIKeyIVOLNOJNLDAGPG-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.24
Rot. Bonds6

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

N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 42815721) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID42815721
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC NameN-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILESO=C(c1cccs1)N(Cc1ccccc1)CC1CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C22H19ClN2O2S/c23-19-10-5-4-9-18(19)20-13-17(27-24-20)15-25(14-16-7-2-1-3-8-16)22(26)21-11-6-12-28-21/h1-12,17H,13-15H2
InChIKeyIVOLNOJNLDAGPG-UHFFFAOYSA-N
XLogP5.24
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 93308175
N-[(3-chlorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 93128491
N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpropanamide
CID 46137735
N-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-chlorophenyl)methyl]thiophene-2-carboxamide
CID 93307744
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-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 42669714
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]thiophene-2-carboxamide
CID 42815681
N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-chlorophenyl)methyl]-2-fluorobenzamide
CID 93307860
N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93307868
N-benzyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]cyclopropanecarboxamide
CID 42790227
N-benzyl-N-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methylbenzamide
CID 7282967
N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93307528

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (CID 42815721) is N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is O=C(c1cccs1)N(Cc1ccccc1)CC1CC(c2ccccc2Cl)=NO1.
What is the InChIKey of N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is IVOLNOJNLDAGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c23-19-10-5-4-9-18(19)20-13-17(27-24-20)15-25(14-16-7-2-1-3-8-16)22(26)21-11-6-12-28-21/h1-12,17H,13-15H2.
What are the key properties of N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 410.93 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 42815721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).