N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide

C19H16N6O3S — CID 86266904

IUPACN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide
SMILESCc1noc(-c2c(NC(=O)c3cnn(-c4ccccc4)n3)sc3c2CCOC3)n1
InChIInChI=1S/C19H16N6O3S/c1-11-21-18(28-24-11)16-13-7-8-27-10-15(13)29-19(16)22-17(26)14-9-20-25(23-14)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,22,26)
InChIKeyVOOHLGQZPVZKIP-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.01
Rot. Bonds4

About N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide

N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide (PubChem CID 86266904) has the molecular formula C19H16N6O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide
PubChem CID86266904
Molecular FormulaC19H16N6O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC NameN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide
SMILESCc1noc(-c2c(NC(=O)c3cnn(-c4ccccc4)n3)sc3c2CCOC3)n1
InChIInChI=1S/C19H16N6O3S/c1-11-21-18(28-24-11)16-13-7-8-27-10-15(13)29-19(16)22-17(26)14-9-20-25(23-14)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,22,26)
InChIKeyVOOHLGQZPVZKIP-UHFFFAOYSA-N
XLogP3.01
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide (CID 86266904) is N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide is Cc1noc(-c2c(NC(=O)c3cnn(-c4ccccc4)n3)sc3c2CCOC3)n1.
What is the InChIKey of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide?
The InChIKey is VOOHLGQZPVZKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c1-11-21-18(28-24-11)16-13-7-8-27-10-15(13)29-19(16)22-17(26)14-9-20-25(23-14)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,22,26).
What are the key properties of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide?
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 86266904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).