2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole

C13H16ClN3S — CID 58390933

IUPAC2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole
SMILESCCCCCc1nnc(-c2cc(C)nc(Cl)c2)s1
InChIInChI=1S/C13H16ClN3S/c1-3-4-5-6-12-16-17-13(18-12)10-7-9(2)15-11(14)8-10/h7-8H,3-6H2,1-2H3
InChIKeyNLAXLLTZFXCVOB-UHFFFAOYSA-N
MW281.81 g/mol
LogP4.29
Rot. Bonds5

About 2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole

2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole (PubChem CID 58390933) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole
PubChem CID58390933
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole
SMILESCCCCCc1nnc(-c2cc(C)nc(Cl)c2)s1
InChIInChI=1S/C13H16ClN3S/c1-3-4-5-6-12-16-17-13(18-12)10-7-9(2)15-11(14)8-10/h7-8H,3-6H2,1-2H3
InChIKeyNLAXLLTZFXCVOB-UHFFFAOYSA-N
XLogP4.29
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
CID 58037405
2-butyl-5-[7-(5-butyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-decyl-5-[7-(5-decyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-hexyl-5-[7-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-nonyl-5-[7-(5-nonyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-octyl-5-[7-(5-octyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-pentyl-5-[7-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 161296818
2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole
CID 58037423
2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
CID 19880000
2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole
CID 58390890
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole
CID 19979815
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
2-propyl-5-[6-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037272
2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037401

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole?
The IUPAC name of 2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole (CID 58390933) is 2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole is CCCCCc1nnc(-c2cc(C)nc(Cl)c2)s1.
What is the InChIKey of 2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole?
The InChIKey is NLAXLLTZFXCVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-3-4-5-6-12-16-17-13(18-12)10-7-9(2)15-11(14)8-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole?
2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole has a molecular weight of 281.81 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methyl-4-pyridinyl)-5-pentyl-1,3,4-thiadiazole is sourced from PubChem (CID 58390933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).