3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole

C14H17N3S — CID 126438753

IUPAC3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole
SMILESC[C@H](c1ccc(-c2cnsn2)cc1)N1CCCC1
InChIInChI=1S/C14H17N3S/c1-11(17-8-2-3-9-17)12-4-6-13(7-5-12)14-10-15-18-16-14/h4-7,10-11H,2-3,8-9H2,1H3/t11-/m1/s1
InChIKeyPNPDZBPLTHGWMX-LLVKDONJSA-N
MW259.38 g/mol
LogP3.36
Rot. Bonds3

About 3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole

3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole (PubChem CID 126438753) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole
PubChem CID126438753
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole
SMILESC[C@H](c1ccc(-c2cnsn2)cc1)N1CCCC1
InChIInChI=1S/C14H17N3S/c1-11(17-8-2-3-9-17)12-4-6-13(7-5-12)14-10-15-18-16-14/h4-7,10-11H,2-3,8-9H2,1H3/t11-/m1/s1
InChIKeyPNPDZBPLTHGWMX-LLVKDONJSA-N
XLogP3.36
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[4-(1-piperidin-1-ylethyl)phenyl]pyrazine
CID 50977546
1-methyl-4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyrazole
CID 125436875
3-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]pyridine
CID 11602342
5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine
CID 126453075
5-[4-(1-piperidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid
CID 77093885
6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridazine-3-carboxylic acid
CID 122559884
1-[1-(4-iodophenyl)ethyl]azetidine
CID 130668463
1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine
CID 11515502
3-(4-methylpiperazin-1-yl)-6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridazine
CID 74237145
5-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-2H-tetrazole
CID 122558610
1-[1-(4-bromophenyl)ethyl]pyrrolidine
CID 12738008
1-[4-(1-pyrrolidin-1-ylethyl)phenyl]ethanamine;hydrochloride
CID 67217460

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole?
The IUPAC name of 3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole (CID 126438753) is 3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole is C[C@H](c1ccc(-c2cnsn2)cc1)N1CCCC1.
What is the InChIKey of 3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole?
The InChIKey is PNPDZBPLTHGWMX-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N3S/c1-11(17-8-2-3-9-17)12-4-6-13(7-5-12)14-10-15-18-16-14/h4-7,10-11H,2-3,8-9H2,1H3/t11-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole?
3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole has a molecular weight of 259.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole is sourced from PubChem (CID 126438753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).