5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

C17H16N4O3S — CID 55827095

IUPAC5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCC1c2ccsc2CCN1Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C17H16N4O3S/c1-11-14-7-9-25-15(14)6-8-20(11)10-16-18-17(19-24-16)12-2-4-13(5-3-12)21(22)23/h2-5,7,9,11H,6,8,10H2,1H3
InChIKeyQLRRFWMQYGKXJX-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.83
Rot. Bonds4

About 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 55827095) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID55827095
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCC1c2ccsc2CCN1Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C17H16N4O3S/c1-11-14-7-9-25-15(14)6-8-20(11)10-16-18-17(19-24-16)12-2-4-13(5-3-12)21(22)23/h2-5,7,9,11H,6,8,10H2,1H3
InChIKeyQLRRFWMQYGKXJX-UHFFFAOYSA-N
XLogP3.83
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18088979
3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole
CID 55445463
5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 87012419
1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol
CID 111332122
1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909036
[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-nitrophenyl)methanone
CID 8948751
N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide
CID 87015287
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
2-tert-butyl-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3,4-oxadiazole
CID 56812122
5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 86959237

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 55827095) is 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is CC1c2ccsc2CCN1Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is QLRRFWMQYGKXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-11-14-7-9-25-15(14)6-8-20(11)10-16-18-17(19-24-16)12-2-4-13(5-3-12)21(22)23/h2-5,7,9,11H,6,8,10H2,1H3.
What are the key properties of 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 356.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 55827095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).