2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

C25H19FN4O3S2 — CID 3752942

IUPAC2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1csc(C2CCN(C(=O)c3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C25H19FN4O3S2/c26-16-5-6-17-21(12-16)35-25(28-17)29-22(31)18-13-34-23(27-18)14-7-9-30(10-8-14)24(32)20-11-15-3-1-2-4-19(15)33-20/h1-6,11-14H,7-10H2,(H,28,29,31)
InChIKeyRTSLRSMRFPBXCI-UHFFFAOYSA-N
MW506.58 g/mol
LogP5.91
Rot. Bonds4

About 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 3752942) has the molecular formula C25H19FN4O3S2 and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID3752942
Molecular FormulaC25H19FN4O3S2
Molecular Weight506.58 g/mol
Exact Mass506.09
IUPAC Name2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1csc(C2CCN(C(=O)c3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C25H19FN4O3S2/c26-16-5-6-17-21(12-16)35-25(28-17)29-22(31)18-13-34-23(27-18)14-7-9-30(10-8-14)24(32)20-11-15-3-1-2-4-19(15)33-20/h1-6,11-14H,7-10H2,(H,28,29,31)
InChIKeyRTSLRSMRFPBXCI-UHFFFAOYSA-N
XLogP5.91
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 3752942) is 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)c1csc(C2CCN(C(=O)c3cc4ccccc4o3)CC2)n1.
What is the InChIKey of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is RTSLRSMRFPBXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3S2/c26-16-5-6-17-21(12-16)35-25(28-17)29-22(31)18-13-34-23(27-18)14-7-9-30(10-8-14)24(32)20-11-15-3-1-2-4-19(15)33-20/h1-6,11-14H,7-10H2,(H,28,29,31).
What are the key properties of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 506.58 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3752942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).