[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone

C17H22N4O2S — CID 46958900

IUPAC[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCC(C(=O)c3nccs3)CC2)n[nH]1
InChIInChI=1S/C17H22N4O2S/c1-17(2,3)13-10-12(19-20-13)16(23)21-7-4-11(5-8-21)14(22)15-18-6-9-24-15/h6,9-11H,4-5,7-8H2,1-3H3,(H,19,20)
InChIKeyLLCHKFFYJQDNTM-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.90
Rot. Bonds3

About [1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone

[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 46958900) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is [1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID46958900
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCC(C(=O)c3nccs3)CC2)n[nH]1
InChIInChI=1S/C17H22N4O2S/c1-17(2,3)13-10-12(19-20-13)16(23)21-7-4-11(5-8-21)14(22)15-18-6-9-24-15/h6,9-11H,4-5,7-8H2,1-3H3,(H,19,20)
InChIKeyLLCHKFFYJQDNTM-UHFFFAOYSA-N
XLogP2.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone (CID 46958900) is [1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone is CC(C)(C)c1cc(C(=O)N2CCC(C(=O)c3nccs3)CC2)n[nH]1.
What is the InChIKey of [1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is LLCHKFFYJQDNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-17(2,3)13-10-12(19-20-13)16(23)21-7-4-11(5-8-21)14(22)15-18-6-9-24-15/h6,9-11H,4-5,7-8H2,1-3H3,(H,19,20).
What are the key properties of [1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone?
[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 346.46 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 46958900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).