2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole

C13H20N2O2S3 — CID 71800825

IUPAC2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole
SMILESCc1csc(SCC2CCN(S(=O)(=O)C3CC3)CC2)n1
InChIInChI=1S/C13H20N2O2S3/c1-10-8-18-13(14-10)19-9-11-4-6-15(7-5-11)20(16,17)12-2-3-12/h8,11-12H,2-7,9H2,1H3
InChIKeyLATKUYZRWNZQCO-UHFFFAOYSA-N
MW332.52 g/mol
LogP2.75
Rot. Bonds5

About 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole

2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole (PubChem CID 71800825) has the molecular formula C13H20N2O2S3 and a molecular weight of 332.52 g/mol. Its IUPAC name is 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole
PubChem CID71800825
Molecular FormulaC13H20N2O2S3
Molecular Weight332.52 g/mol
Exact Mass332.07
IUPAC Name2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole
SMILESCc1csc(SCC2CCN(S(=O)(=O)C3CC3)CC2)n1
InChIInChI=1S/C13H20N2O2S3/c1-10-8-18-13(14-10)19-9-11-4-6-15(7-5-11)20(16,17)12-2-3-12/h8,11-12H,2-7,9H2,1H3
InChIKeyLATKUYZRWNZQCO-UHFFFAOYSA-N
XLogP2.75
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole (CID 71800825) is 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole is Cc1csc(SCC2CCN(S(=O)(=O)C3CC3)CC2)n1.
What is the InChIKey of 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole?
The InChIKey is LATKUYZRWNZQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S3/c1-10-8-18-13(14-10)19-9-11-4-6-15(7-5-11)20(16,17)12-2-3-12/h8,11-12H,2-7,9H2,1H3.
What are the key properties of 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole?
2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole has a molecular weight of 332.52 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methylsulfanyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 71800825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).