1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide

C20H18F3N3O2S3 — CID 3416148

About 1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide

1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide (PubChem CID 3416148) has the molecular formula C20H18F3N3O2S3 and a molecular weight of 485.58 g/mol. Its IUPAC name is 1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide
• PubChem CID: 3416148
• Molecular Formula: C20H18F3N3O2S3
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.05
• IUPAC Name: 1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc2nc(SCCC(F)(F)F)sc2c1)C1CCCN1C(=O)c1cccs1
• InChI: InChI=1S/C20H18F3N3O2S3/c21-20(22,23)7-10-30-19-25-13-6-5-12(11-16(13)31-19)24-17(27)14-3-1-8-26(14)18(28)15-4-2-9-29-15/h2,4-6,9,11,14H,1,3,7-8,10H2,(H,24,27)
• InChIKey: UZHYRAQXRQENEI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide (CID 3416148) is 1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide is O=C(Nc1ccc2nc(SCCC(F)(F)F)sc2c1)C1CCCN1C(=O)c1cccs1.

What is the InChIKey of 1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide?

The InChIKey is UZHYRAQXRQENEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S3/c21-20(22,23)7-10-30-19-25-13-6-5-12(11-16(13)31-19)24-17(27)14-3-1-8-26(14)18(28)15-4-2-9-29-15/h2,4-6,9,11,14H,1,3,7-8,10H2,(H,24,27).

What are the key properties of 1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide?

1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3416148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).