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

C17H24N4OS — CID 97369713

IUPAC(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1nc([C@@H]2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3O2)sc1C
InChIInChI=1S/C17H24N4OS/c1-11-12(2)23-17(19-11)15-6-14-4-5-21(10-16(14)22-15)9-13-7-18-20(3)8-13/h7-8,14-16H,4-6,9-10H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyHPKSQBDZKNBFIL-HRCADAONSA-N
MW332.47 g/mol
LogP2.85
Rot. Bonds3

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

(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (PubChem CID 97369713) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is (2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.

Molecular Properties

Compound Name(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
PubChem CID97369713
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1nc([C@@H]2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3O2)sc1C
InChIInChI=1S/C17H24N4OS/c1-11-12(2)23-17(19-11)15-6-14-4-5-21(10-16(14)22-15)9-13-7-18-20(3)8-13/h7-8,14-16H,4-6,9-10H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyHPKSQBDZKNBFIL-HRCADAONSA-N
XLogP2.85
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-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 (2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The IUPAC name of (2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (CID 97369713) is (2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.
What is the SMILES notation for (2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The canonical SMILES for (2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is Cc1nc([C@@H]2C[C@@H]3CCN(Cc4cnn(C)c4)C[C@H]3O2)sc1C.
What is the InChIKey of (2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The InChIKey is HPKSQBDZKNBFIL-HRCADAONSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-11-12(2)23-17(19-11)15-6-14-4-5-21(10-16(14)22-15)9-13-7-18-20(3)8-13/h7-8,14-16H,4-6,9-10H2,1-3H3/t14-,15-,16+/m0/s1.
What are the key properties of (2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine has a molecular weight of 332.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is sourced from PubChem (CID 97369713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).