N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide

C19H16N2O2S — CID 166437983

IUPACN-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESC[C@H]1COC(c2ccccc2NC(=O)c2cc3ccccc3s2)=N1
InChIInChI=1S/C19H16N2O2S/c1-12-11-23-19(20-12)14-7-3-4-8-15(14)21-18(22)17-10-13-6-2-5-9-16(13)24-17/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyITGOTKBMDJMVLG-LBPRGKRZSA-N
MW336.42 g/mol
LogP4.32
Rot. Bonds3

About N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide

N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 166437983) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID166437983
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC NameN-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESC[C@H]1COC(c2ccccc2NC(=O)c2cc3ccccc3s2)=N1
InChIInChI=1S/C19H16N2O2S/c1-12-11-23-19(20-12)14-7-3-4-8-15(14)21-18(22)17-10-13-6-2-5-9-16(13)24-17/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyITGOTKBMDJMVLG-LBPRGKRZSA-N
XLogP4.32
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-naphthalen-2-ylphenyl)-1-benzothiophene-2-carboxamide
CID 142723952
N-(2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 51250610
N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 114298249
N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 90562217
N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27844583
N-(4-fluoro-2-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 142723853
N-(2,6-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 27844987
8-(1-benzothiophene-2-carbonylamino)quinoline-2-carboxylic acid
CID 131974287
N-(1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
CID 32605407
N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
CID 55911688
N-[2-[3-(pyridin-4-ylmethylamino)phenyl]phenyl]-1-benzothiophene-2-carboxamide
CID 142723974
N-[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 509754

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 166437983) is N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide is C[C@H]1COC(c2ccccc2NC(=O)c2cc3ccccc3s2)=N1.
What is the InChIKey of N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ITGOTKBMDJMVLG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-12-11-23-19(20-12)14-7-3-4-8-15(14)21-18(22)17-10-13-6-2-5-9-16(13)24-17/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide?
N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 166437983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).