2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole

C18H18N4OS — CID 99822591

IUPAC2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
SMILESCOc1ccc([C@@H]2CCN(c3nnc(-c4ccccn4)s3)C2)cc1
InChIInChI=1S/C18H18N4OS/c1-23-15-7-5-13(6-8-15)14-9-11-22(12-14)18-21-20-17(24-18)16-4-2-3-10-19-16/h2-8,10,14H,9,11-12H2,1H3/t14-/m1/s1
InChIKeyWTALCENJLOIXED-CQSZACIVSA-N
MW338.44 g/mol
LogP3.60
Rot. Bonds4

About 2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole

2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole (PubChem CID 99822591) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
PubChem CID99822591
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
SMILESCOc1ccc([C@@H]2CCN(c3nnc(-c4ccccn4)s3)C2)cc1
InChIInChI=1S/C18H18N4OS/c1-23-15-7-5-13(6-8-15)14-9-11-22(12-14)18-21-20-17(24-18)16-4-2-3-10-19-16/h2-8,10,14H,9,11-12H2,1H3/t14-/m1/s1
InChIKeyWTALCENJLOIXED-CQSZACIVSA-N
XLogP3.60
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R,4R)-2-(4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 124863673
2-[4-(ethoxymethyl)piperidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 75477890
methyl 2-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetate
CID 75477877
2-(4-methylsulfonylpiperazin-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133467685
2-[(2R,4R)-2-(3-methoxyphenyl)-4-methylpyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 124735168
1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)azetidine-3-carboxylic acid
CID 122064429
(2S,5S)-5-methyl-2-phenyl-4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)morpholine
CID 99836974
(2R,6R)-2-(4-fluorophenyl)-6-methyl-4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)morpholine
CID 100687721
[1-[1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]triazol-4-yl]methanol
CID 167822532
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133455049
(2R)-1-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 133486328
2-(4-ethyl-1,4-diazepan-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133454665

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole (CID 99822591) is 2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole is COc1ccc([C@@H]2CCN(c3nnc(-c4ccccn4)s3)C2)cc1.
What is the InChIKey of 2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
The InChIKey is WTALCENJLOIXED-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-23-15-7-5-13(6-8-15)14-9-11-22(12-14)18-21-20-17(24-18)16-4-2-3-10-19-16/h2-8,10,14H,9,11-12H2,1H3/t14-/m1/s1.
What are the key properties of 2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole?
2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole has a molecular weight of 338.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 99822591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).