5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate

C16H25N3O2S2 — CID 143659213

IUPAC5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate
SMILESCSc1nsc(-c2ccc(CCN3CCCC3C)cc2)n1.O.O
InChIInChI=1S/C16H21N3S2.2H2O/c1-12-4-3-10-19(12)11-9-13-5-7-14(8-6-13)15-17-16(20-2)18-21-15;;/h5-8,12H,3-4,9-11H2,1-2H3;2*1H2
InChIKeyDBWWYBIGIURCJI-UHFFFAOYSA-N
MW355.53 g/mol
LogP2.30
Rot. Bonds5

About 5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate

5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate (PubChem CID 143659213) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate.

Molecular Properties

Compound Name5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate
PubChem CID143659213
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC Name5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate
SMILESCSc1nsc(-c2ccc(CCN3CCCC3C)cc2)n1.O.O
InChIInChI=1S/C16H21N3S2.2H2O/c1-12-4-3-10-19(12)11-9-13-5-7-14(8-6-13)15-17-16(20-2)18-21-15;;/h5-8,12H,3-4,9-11H2,1-2H3;2*1H2
InChIKeyDBWWYBIGIURCJI-UHFFFAOYSA-N
XLogP2.30
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]-1,3-thiazole
CID 52917809
(2R)-2-methyl-1-[2-[6-(4-methylphenyl)naphthalen-2-yl]ethyl]pyrrolidine
CID 11602364
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24886607
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one
CID 141238596
2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
CID 166770247
1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol
CID 68750943
3-chloro-6-[6-[2-(2-methylpyrrolidin-1-yl)ethyl]naphthalen-2-yl]pyridazine
CID 76529530
1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 67218599
N-cyclopropyl-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide
CID 68595971
(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24897681
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 24897480

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate?
The IUPAC name of 5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate (CID 143659213) is 5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate.
What is the SMILES notation for 5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate?
The canonical SMILES for 5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate is CSc1nsc(-c2ccc(CCN3CCCC3C)cc2)n1.O.O.
What is the InChIKey of 5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate?
The InChIKey is DBWWYBIGIURCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2.2H2O/c1-12-4-3-10-19(12)11-9-13-5-7-14(8-6-13)15-17-16(20-2)18-21-15;;/h5-8,12H,3-4,9-11H2,1-2H3;2*1H2.
What are the key properties of 5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate?
5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate has a molecular weight of 355.53 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3-methylsulfanyl-1,2,4-thiadiazole;dihydrate is sourced from PubChem (CID 143659213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).