(2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

C16H22N4OS — CID 97369705

IUPAC(2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1csc([C@@H]2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3O2)n1
InChIInChI=1S/C16H22N4OS/c1-11-10-22-16(18-11)14-5-13-3-4-20(9-15(13)21-14)8-12-6-17-19(2)7-12/h6-7,10,13-15H,3-5,8-9H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyCXZVZZKAHXXHGC-SOUVJXGZSA-N
MW318.45 g/mol
LogP2.54
Rot. Bonds3

About (2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

(2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (PubChem CID 97369705) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is (2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.

Molecular Properties

Compound Name(2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
PubChem CID97369705
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name(2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1csc([C@@H]2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3O2)n1
InChIInChI=1S/C16H22N4OS/c1-11-10-22-16(18-11)14-5-13-3-4-20(9-15(13)21-14)8-12-6-17-19(2)7-12/h6-7,10,13-15H,3-5,8-9H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyCXZVZZKAHXXHGC-SOUVJXGZSA-N
XLogP2.54
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The IUPAC name of (2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (CID 97369705) is (2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.
What is the SMILES notation for (2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The canonical SMILES for (2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is Cc1csc([C@@H]2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3O2)n1.
What is the InChIKey of (2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The InChIKey is CXZVZZKAHXXHGC-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-10-22-16(18-11)14-5-13-3-4-20(9-15(13)21-14)8-12-6-17-19(2)7-12/h6-7,10,13-15H,3-5,8-9H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of (2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
(2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-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 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is sourced from PubChem (CID 97369705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).