N-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C12H12N2O2S — CID 1247043

IUPACN-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccon1)c1cc2c(s1)CCCC2
InChIInChI=1S/C12H12N2O2S/c15-12(13-11-5-6-16-14-11)10-7-8-3-1-2-4-9(8)17-10/h5-7H,1-4H2,(H,13,14,15)
InChIKeyXHGFQTUXAPINDR-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.87
Rot. Bonds2

About N-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 1247043) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is N-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID1247043
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC NameN-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccon1)c1cc2c(s1)CCCC2
InChIInChI=1S/C12H12N2O2S/c15-12(13-11-5-6-16-14-11)10-7-8-3-1-2-4-9(8)17-10/h5-7H,1-4H2,(H,13,14,15)
InChIKeyXHGFQTUXAPINDR-UHFFFAOYSA-N
XLogP2.87
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide
CID 4319124
N-3-isoxazolyl-2-phenyl-2-(phenylthio)acetamide
CID 2970368
2-(ethylthio)-N-(5-methyl-3-isoxazolyl)benzamide
CID 970322
N-(4-{[(5-methyl-3-isoxazolyl)amino]carbonyl}phenyl)-2-thiophenecarboxamide
CID 973273
3-chloro-N-3-isoxazolyl-1-benzothiophene-2-carboxamide
CID 1246314
2-[(2-methoxyethyl)thio]-N-(5-methyl-3-isoxazolyl)benzamide
CID 2218470
3-chloro-6-fluoro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide
CID 2947486
N-3-isoxazolyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 2971043
N-3-isoxazolyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1225694
N-3-isoxazolyl-5-methyl-3-thiophenecarboxamide
CID 1246798
N-3-isoxazolyl-2-(2-thienyl)acetamide
CID 1246102
N-3-isoxazolyl-1-benzothiophene-3-carboxamide
CID 1247454

Frequently Asked Questions

What is the IUPAC name of N-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 1247043) is N-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nc1ccon1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XHGFQTUXAPINDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-12(13-11-5-6-16-14-11)10-7-8-3-1-2-4-9(8)17-10/h5-7H,1-4H2,(H,13,14,15).
What are the key properties of N-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 248.31 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1247043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).