(2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

C16H22N4OS — CID 97369611

IUPAC(2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1nc([C@H]2C[C@@H]3CCN(Cc4ccc(C)s4)C[C@H]3O2)n[nH]1
InChIInChI=1S/C16H22N4OS/c1-10-3-4-13(22-10)8-20-6-5-12-7-14(21-15(12)9-20)16-17-11(2)18-19-16/h3-4,12,14-15H,5-9H2,1-2H3,(H,17,18,19)/t12-,14+,15+/m0/s1
InChIKeyLBDCKPTYYXBDOW-NWANDNLSSA-N
MW318.45 g/mol
LogP2.84
Rot. Bonds3

About (2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

(2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (PubChem CID 97369611) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is (2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.

Molecular Properties

Compound Name(2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
PubChem CID97369611
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name(2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1nc([C@H]2C[C@@H]3CCN(Cc4ccc(C)s4)C[C@H]3O2)n[nH]1
InChIInChI=1S/C16H22N4OS/c1-10-3-4-13(22-10)8-20-6-5-12-7-14(21-15(12)9-20)16-17-11(2)18-19-16/h3-4,12,14-15H,5-9H2,1-2H3,(H,17,18,19)/t12-,14+,15+/m0/s1
InChIKeyLBDCKPTYYXBDOW-NWANDNLSSA-N
XLogP2.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The IUPAC name of (2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (CID 97369611) is (2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.
What is the SMILES notation for (2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The canonical SMILES for (2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is Cc1nc([C@H]2C[C@@H]3CCN(Cc4ccc(C)s4)C[C@H]3O2)n[nH]1.
What is the InChIKey of (2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The InChIKey is LBDCKPTYYXBDOW-NWANDNLSSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-10-3-4-13(22-10)8-20-6-5-12-7-14(21-15(12)9-20)16-17-11(2)18-19-16/h3-4,12,14-15H,5-9H2,1-2H3,(H,17,18,19)/t12-,14+,15+/m0/s1.
What are the key properties of (2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
(2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine has a molecular weight of 318.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is sourced from PubChem (CID 97369611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).