2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide

C25H23F3N4O3S — CID 3356982

IUPAC2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC(c1ccc[nH]1)C(F)(F)F)c1csc(C2CCN(C(=O)c3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C25H23F3N4O3S/c26-25(27,28)17(18-5-3-9-29-18)13-30-22(33)19-14-36-23(31-19)15-7-10-32(11-8-15)24(34)21-12-16-4-1-2-6-20(16)35-21/h1-6,9,12,14-15,17,29H,7-8,10-11,13H2,(H,30,33)
InChIKeyUEHVLQPSBWKGFI-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.31
Rot. Bonds6

About 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide

2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 3356982) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide
PubChem CID3356982
Molecular FormulaC25H23F3N4O3S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Name2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC(c1ccc[nH]1)C(F)(F)F)c1csc(C2CCN(C(=O)c3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C25H23F3N4O3S/c26-25(27,28)17(18-5-3-9-29-18)13-30-22(33)19-14-36-23(31-19)15-7-10-32(11-8-15)24(34)21-12-16-4-1-2-6-20(16)35-21/h1-6,9,12,14-15,17,29H,7-8,10-11,13H2,(H,30,33)
InChIKeyUEHVLQPSBWKGFI-UHFFFAOYSA-N
XLogP5.31
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide (CID 3356982) is 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide is O=C(NCC(c1ccc[nH]1)C(F)(F)F)c1csc(C2CCN(C(=O)c3cc4ccccc4o3)CC2)n1.
What is the InChIKey of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is UEHVLQPSBWKGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c26-25(27,28)17(18-5-3-9-29-18)13-30-22(33)19-14-36-23(31-19)15-7-10-32(11-8-15)24(34)21-12-16-4-1-2-6-20(16)35-21/h1-6,9,12,14-15,17,29H,7-8,10-11,13H2,(H,30,33).
What are the key properties of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide?
2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3356982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).