5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

C19H18F3N5O2S — CID 91816561

IUPAC5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1cc(C2CCN(C(=O)c3ccc4ncsc4c3)CC2)[nH]n1
InChIInChI=1S/C19H18F3N5O2S/c20-19(21,22)9-23-17(28)15-8-14(25-26-15)11-3-5-27(6-4-11)18(29)12-1-2-13-16(7-12)30-10-24-13/h1-2,7-8,10-11H,3-6,9H2,(H,23,28)(H,25,26)
InChIKeyFYUMYIAVKKEJTR-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.33
Rot. Bonds4

About 5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide (PubChem CID 91816561) has the molecular formula C19H18F3N5O2S and a molecular weight of 437.45 g/mol. Its IUPAC name is 5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
PubChem CID91816561
Molecular FormulaC19H18F3N5O2S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC Name5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1cc(C2CCN(C(=O)c3ccc4ncsc4c3)CC2)[nH]n1
InChIInChI=1S/C19H18F3N5O2S/c20-19(21,22)9-23-17(28)15-8-14(25-26-15)11-3-5-27(6-4-11)18(29)12-1-2-13-16(7-12)30-10-24-13/h1-2,7-8,10-11H,3-6,9H2,(H,23,28)(H,25,26)
InChIKeyFYUMYIAVKKEJTR-UHFFFAOYSA-N
XLogP3.33
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide (CID 91816561) is 5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide is O=C(NCC(F)(F)F)c1cc(C2CCN(C(=O)c3ccc4ncsc4c3)CC2)[nH]n1.
What is the InChIKey of 5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is FYUMYIAVKKEJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2S/c20-19(21,22)9-23-17(28)15-8-14(25-26-15)11-3-5-27(6-4-11)18(29)12-1-2-13-16(7-12)30-10-24-13/h1-2,7-8,10-11H,3-6,9H2,(H,23,28)(H,25,26).
What are the key properties of 5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide?
5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91816561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).