2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

C28H25FN4O3S — CID 5091891

IUPAC2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1c[nH]c2ccc(F)cc12)c1csc(C2CCN(C(=O)c3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C28H25FN4O3S/c29-20-5-6-22-21(14-20)19(15-31-22)7-10-30-26(34)23-16-37-27(32-23)17-8-11-33(12-9-17)28(35)25-13-18-3-1-2-4-24(18)36-25/h1-6,13-17,31H,7-12H2,(H,30,34)
InChIKeyBLOWSESDMXPJJI-UHFFFAOYSA-N
MW516.60 g/mol
LogP5.50
Rot. Bonds6

About 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 5091891) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID5091891
Molecular FormulaC28H25FN4O3S
Molecular Weight516.60 g/mol
Exact Mass516.16
IUPAC Name2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1c[nH]c2ccc(F)cc12)c1csc(C2CCN(C(=O)c3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C28H25FN4O3S/c29-20-5-6-22-21(14-20)19(15-31-22)7-10-30-26(34)23-16-37-27(32-23)17-8-11-33(12-9-17)28(35)25-13-18-3-1-2-4-24(18)36-25/h1-6,13-17,31H,7-12H2,(H,30,34)
InChIKeyBLOWSESDMXPJJI-UHFFFAOYSA-N
XLogP5.50
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.50
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-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide (CID 5091891) is 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide is O=C(NCCc1c[nH]c2ccc(F)cc12)c1csc(C2CCN(C(=O)c3cc4ccccc4o3)CC2)n1.
What is the InChIKey of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BLOWSESDMXPJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c29-20-5-6-22-21(14-20)19(15-31-22)7-10-30-26(34)23-16-37-27(32-23)17-8-11-33(12-9-17)28(35)25-13-18-3-1-2-4-24(18)36-25/h1-6,13-17,31H,7-12H2,(H,30,34).
What are the key properties of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 5.50, 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-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5091891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).