N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C17H14N4O2S — CID 134046040

IUPACN-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1nc(-c2ccncc2)no1)C1Cc2ccccc2S1
InChIInChI=1S/C17H14N4O2S/c22-17(14-9-12-3-1-2-4-13(12)24-14)19-10-15-20-16(21-23-15)11-5-7-18-8-6-11/h1-8,14H,9-10H2,(H,19,22)
InChIKeyPQXKRBIAIXACJI-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.46
Rot. Bonds4

About N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 134046040) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID134046040
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC NameN-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1nc(-c2ccncc2)no1)C1Cc2ccccc2S1
InChIInChI=1S/C17H14N4O2S/c22-17(14-9-12-3-1-2-4-13(12)24-14)19-10-15-20-16(21-23-15)11-5-7-18-8-6-11/h1-8,14H,9-10H2,(H,19,22)
InChIKeyPQXKRBIAIXACJI-UHFFFAOYSA-N
XLogP2.46
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamic acid
CID 69190964
N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51311123
1-benzyl-5-oxo-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxamide
CID 78839031
cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859031
(2R)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxamide;dihydrochloride
CID 119840711
N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 119840708
tert-butyl N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]carbamate
CID 56770463
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 60735809
4-methylsulfanyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 78839044
1-cyclopropyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 43655500
7-fluoro-2-oxo-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 78839164

Frequently Asked Questions

What is the IUPAC name of N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 134046040) is N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(NCc1nc(-c2ccncc2)no1)C1Cc2ccccc2S1.
What is the InChIKey of N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is PQXKRBIAIXACJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c22-17(14-9-12-3-1-2-4-13(12)24-14)19-10-15-20-16(21-23-15)11-5-7-18-8-6-11/h1-8,14H,9-10H2,(H,19,22).
What are the key properties of N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134046040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).