4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide

C25H28FN3O3S — CID 176933245

About 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide

4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 176933245) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 176933245
• Molecular Formula: C25H28FN3O3S
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.18
• IUPAC Name: 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
• SMILES: CC(C)c1cc(C2=CCCN(C(=O)CCc3nccs3)C2)c(F)c2cc(C(=O)N(C)C)oc12
• InChI: InChI=1S/C25H28FN3O3S/c1-15(2)17-12-18(23(26)19-13-20(32-24(17)19)25(31)28(3)4)16-6-5-10-29(14-16)22(30)8-7-21-27-9-11-33-21/h6,9,11-13,15H,5,7-8,10,14H2,1-4H3
• InChIKey: KDNXIRWFOJDCOM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 66.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide (CID 176933245) is 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide is CC(C)c1cc(C2=CCCN(C(=O)CCc3nccs3)C2)c(F)c2cc(C(=O)N(C)C)oc12.

What is the InChIKey of 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?

The InChIKey is KDNXIRWFOJDCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-15(2)17-12-18(23(26)19-13-20(32-24(17)19)25(31)28(3)4)16-6-5-10-29(14-16)22(30)8-7-21-27-9-11-33-21/h6,9,11-13,15H,5,7-8,10,14H2,1-4H3.

What are the key properties of 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?

4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N,N-dimethyl-7-propan-2-yl-5-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 176933245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).