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

C17H24N4OS — CID 97475506

IUPAC(1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(Cc4sccc4C)CC[C@H]32)n[nH]1
InChIInChI=1S/C17H24N4OS/c1-11-4-6-23-16(11)9-21-5-3-14-13(8-21)10-22-15(14)7-17-18-12(2)19-20-17/h4,6,13-15H,3,5,7-10H2,1-2H3,(H,18,19,20)/t13-,14-,15+/m1/s1
InChIKeyZIKJBDMNWQHVIK-KFWWJZLASA-N
MW332.47 g/mol
LogP2.56
Rot. Bonds4

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

(1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (PubChem CID 97475506) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is (1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.

Molecular Properties

Compound Name(1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
PubChem CID97475506
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name(1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(Cc4sccc4C)CC[C@H]32)n[nH]1
InChIInChI=1S/C17H24N4OS/c1-11-4-6-23-16(11)9-21-5-3-14-13(8-21)10-22-15(14)7-17-18-12(2)19-20-17/h4,6,13-15H,3,5,7-10H2,1-2H3,(H,18,19,20)/t13-,14-,15+/m1/s1
InChIKeyZIKJBDMNWQHVIK-KFWWJZLASA-N
XLogP2.56
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The IUPAC name of (1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (CID 97475506) is (1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.
What is the SMILES notation for (1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The canonical SMILES for (1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is Cc1nc(C[C@@H]2OC[C@H]3CN(Cc4sccc4C)CC[C@H]32)n[nH]1.
What is the InChIKey of (1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The InChIKey is ZIKJBDMNWQHVIK-KFWWJZLASA-N. The full InChI is InChI=1S/C17H24N4OS/c1-11-4-6-23-16(11)9-21-5-3-14-13(8-21)10-22-15(14)7-17-18-12(2)19-20-17/h4,6,13-15H,3,5,7-10H2,1-2H3,(H,18,19,20)/t13-,14-,15+/m1/s1.
What are the key properties of (1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
(1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine has a molecular weight of 332.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is sourced from PubChem (CID 97475506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).