(2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

C13H16N4OS2 — CID 45247571

IUPAC(2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCSc1nc(C(=O)N2CCCC(c3ccn[nH]3)C2)cs1
InChIInChI=1S/C13H16N4OS2/c1-19-13-15-11(8-20-13)12(18)17-6-2-3-9(7-17)10-4-5-14-16-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyOELHQWWBWJIMGF-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.61
Rot. Bonds3

About (2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

(2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 45247571) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID45247571
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC Name(2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCSc1nc(C(=O)N2CCCC(c3ccn[nH]3)C2)cs1
InChIInChI=1S/C13H16N4OS2/c1-19-13-15-11(8-20-13)12(18)17-6-2-3-9(7-17)10-4-5-14-16-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyOELHQWWBWJIMGF-UHFFFAOYSA-N
XLogP2.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 45247571) is (2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is CSc1nc(C(=O)N2CCCC(c3ccn[nH]3)C2)cs1.
What is the InChIKey of (2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is OELHQWWBWJIMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c1-19-13-15-11(8-20-13)12(18)17-6-2-3-9(7-17)10-4-5-14-16-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,16).
What are the key properties of (2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
(2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 308.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-1,3-thiazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 45247571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).