6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

C17H20ClN3OS — CID 133494888

IUPAC6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESClc1ccc(Cc2nnc(N3CCC4OCCCC4C3)s2)cc1
InChIInChI=1S/C17H20ClN3OS/c18-14-5-3-12(4-6-14)10-16-19-20-17(23-16)21-8-7-15-13(11-21)2-1-9-22-15/h3-6,13,15H,1-2,7-11H2
InChIKeyPVYHIGGGHBEGCS-UHFFFAOYSA-N
MW349.89 g/mol
LogP3.79
Rot. Bonds3

About 6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (PubChem CID 133494888) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.

Molecular Properties

Compound Name6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
PubChem CID133494888
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESClc1ccc(Cc2nnc(N3CCC4OCCCC4C3)s2)cc1
InChIInChI=1S/C17H20ClN3OS/c18-14-5-3-12(4-6-14)10-16-19-20-17(23-16)21-8-7-15-13(11-21)2-1-9-22-15/h3-6,13,15H,1-2,7-11H2
InChIKeyPVYHIGGGHBEGCS-UHFFFAOYSA-N
XLogP3.79
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The IUPAC name of 6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (CID 133494888) is 6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.
What is the SMILES notation for 6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The canonical SMILES for 6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is Clc1ccc(Cc2nnc(N3CCC4OCCCC4C3)s2)cc1.
What is the InChIKey of 6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The InChIKey is PVYHIGGGHBEGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c18-14-5-3-12(4-6-14)10-16-19-20-17(23-16)21-8-7-15-13(11-21)2-1-9-22-15/h3-6,13,15H,1-2,7-11H2.
What are the key properties of 6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine has a molecular weight of 349.89 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 133494888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).