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

C15H18N2OS — CID 138018773

IUPAC(3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESCc1cccc2sc(N3CC[C@@H]4OCC[C@@H]4C3)nc12
InChIInChI=1S/C15H18N2OS/c1-10-3-2-4-13-14(10)16-15(19-13)17-7-5-12-11(9-17)6-8-18-12/h2-4,11-12H,5-9H2,1H3/t11-,12+/m1/s1
InChIKeyDZZVMIJQZPORSO-NEPJUHHUSA-N
MW274.39 g/mol
LogP3.22
Rot. Bonds1

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

(3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (PubChem CID 138018773) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is (3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
PubChem CID138018773
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name(3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESCc1cccc2sc(N3CC[C@@H]4OCC[C@@H]4C3)nc12
InChIInChI=1S/C15H18N2OS/c1-10-3-2-4-13-14(10)16-15(19-13)17-7-5-12-11(9-17)6-8-18-12/h2-4,11-12H,5-9H2,1H3/t11-,12+/m1/s1
InChIKeyDZZVMIJQZPORSO-NEPJUHHUSA-N
XLogP3.22
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The IUPAC name of (3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (CID 138018773) is (3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.
What is the SMILES notation for (3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The canonical SMILES for (3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is Cc1cccc2sc(N3CC[C@@H]4OCC[C@@H]4C3)nc12.
What is the InChIKey of (3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The InChIKey is DZZVMIJQZPORSO-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-10-3-2-4-13-14(10)16-15(19-13)17-7-5-12-11(9-17)6-8-18-12/h2-4,11-12H,5-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of (3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
(3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine has a molecular weight of 274.39 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is sourced from PubChem (CID 138018773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).