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

C13H20N2OS — CID 97369456

IUPAC(2S,3aS,7aS)-2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1csc(CN2CC[C@H]3C[C@H](C)O[C@@H]3C2)n1
InChIInChI=1S/C13H20N2OS/c1-9-8-17-13(14-9)7-15-4-3-11-5-10(2)16-12(11)6-15/h8,10-12H,3-7H2,1-2H3/t10-,11-,12+/m0/s1
InChIKeyUKUADHISIUIRTJ-SDDRHHMPSA-N
MW252.38 g/mol
LogP2.45
Rot. Bonds2

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

(2S,3aS,7aS)-2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (PubChem CID 97369456) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is (2S,3aS,7aS)-2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.

Molecular Properties

Compound Name(2S,3aS,7aS)-2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
PubChem CID97369456
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name(2S,3aS,7aS)-2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1csc(CN2CC[C@H]3C[C@H](C)O[C@@H]3C2)n1
InChIInChI=1S/C13H20N2OS/c1-9-8-17-13(14-9)7-15-4-3-11-5-10(2)16-12(11)6-15/h8,10-12H,3-7H2,1-2H3/t10-,11-,12+/m0/s1
InChIKeyUKUADHISIUIRTJ-SDDRHHMPSA-N
XLogP2.45
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aS)-2-methyl-6-[(4-methyl-1,3-thiazol-2-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-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The IUPAC name of (2S,3aS,7aS)-2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (CID 97369456) is (2S,3aS,7aS)-2-methyl-6-[(4-methyl-1,3-thiazol-2-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-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The canonical SMILES for (2S,3aS,7aS)-2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is Cc1csc(CN2CC[C@H]3C[C@H](C)O[C@@H]3C2)n1.
What is the InChIKey of (2S,3aS,7aS)-2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The InChIKey is UKUADHISIUIRTJ-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9-8-17-13(14-9)7-15-4-3-11-5-10(2)16-12(11)6-15/h8,10-12H,3-7H2,1-2H3/t10-,11-,12+/m0/s1.
What are the key properties of (2S,3aS,7aS)-2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
(2S,3aS,7aS)-2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine has a molecular weight of 252.38 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is sourced from PubChem (CID 97369456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).