2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole

C17H17N5S — CID 124864243

IUPAC2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
SMILESC[C@@H]1C[C@@H](c2cccnc2)N(c2nnc(-c3ccccn3)s2)C1
InChIInChI=1S/C17H17N5S/c1-12-9-15(13-5-4-7-18-10-13)22(11-12)17-21-20-16(23-17)14-6-2-3-8-19-14/h2-8,10,12,15H,9,11H2,1H3/t12-,15+/m1/s1
InChIKeyXFRDDBXPGZGLHJ-DOMZBBRYSA-N
MW323.43 g/mol
LogP3.58
Rot. Bonds3

About 2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole

2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole (PubChem CID 124864243) has the molecular formula C17H17N5S and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
PubChem CID124864243
Molecular FormulaC17H17N5S
Molecular Weight323.43 g/mol
Exact Mass323.12
IUPAC Name2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
SMILESC[C@@H]1C[C@@H](c2cccnc2)N(c2nnc(-c3ccccn3)s2)C1
InChIInChI=1S/C17H17N5S/c1-12-9-15(13-5-4-7-18-10-13)22(11-12)17-21-20-16(23-17)14-6-2-3-8-19-14/h2-8,10,12,15H,9,11H2,1H3/t12-,15+/m1/s1
InChIKeyXFRDDBXPGZGLHJ-DOMZBBRYSA-N
XLogP3.58
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 124864244
2-[(2R,4R)-2-(3-methoxyphenyl)-4-methylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 124735168
2-[(2R,4R)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 124863673
(2S,5S)-5-methyl-2-phenyl-4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)morpholine
CID 99836974
4-[6-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine
CID 124861637
2-[2-(3-fluorophenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 119039301
2-[(2R)-2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 100687840
1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)azetidine-3-carboxylic acid
CID 122064429
bis(3-(1-methylpyrrolidin-2-yl)pyridine);bis(2-pyridin-2-ylpyridine);ruthenium(2+);dichloride
CID 146156792
5-[(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
CID 120903406
(2S,5S)-2-(2,5-dimethylphenyl)-5-methyl-4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)morpholine
CID 124829122
(2R,6R)-2-(4-fluorophenyl)-6-methyl-4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)morpholine
CID 100687721

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole (CID 124864243) is 2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole is C[C@@H]1C[C@@H](c2cccnc2)N(c2nnc(-c3ccccn3)s2)C1.
What is the InChIKey of 2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
The InChIKey is XFRDDBXPGZGLHJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H17N5S/c1-12-9-15(13-5-4-7-18-10-13)22(11-12)17-21-20-16(23-17)14-6-2-3-8-19-14/h2-8,10,12,15H,9,11H2,1H3/t12-,15+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole has a molecular weight of 323.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 124864243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).