N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide

C19H13F2N3OS2 — CID 18229704

About N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide

N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide (PubChem CID 18229704) has the molecular formula C19H13F2N3OS2 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide
• PubChem CID: 18229704
• Molecular Formula: C19H13F2N3OS2
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.05
• IUPAC Name: N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide
• SMILES: O=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1sccc1-n1cccc1
• InChI: InChI=1S/C19H13F2N3OS2/c20-14-4-3-12(10-15(14)21)9-13-11-22-19(27-13)23-18(25)17-16(5-8-26-17)24-6-1-2-7-24/h1-8,10-11H,9H2,(H,22,23,25)
• InChIKey: QUVUPAMIBDPGCC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide?

The IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide (CID 18229704) is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide.

What is the SMILES notation for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide?

The canonical SMILES for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide is O=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1sccc1-n1cccc1.

What is the InChIKey of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide?

The InChIKey is QUVUPAMIBDPGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3OS2/c20-14-4-3-12(10-15(14)21)9-13-11-22-19(27-13)23-18(25)17-16(5-8-26-17)24-6-1-2-7-24/h1-8,10-11H,9H2,(H,22,23,25).

What are the key properties of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide?

N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide is sourced from PubChem (CID 18229704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).