N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide

C21H23N5O2S — CID 78904536

About N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide

N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 78904536) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide
• PubChem CID: 78904536
• Molecular Formula: C21H23N5O2S
• Molecular Weight: 409.52 g/mol
• Exact Mass: 409.16
• IUPAC Name: N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide
• SMILES: Cc1c(NC(=O)CCCn2cncn2)cccc1C(=O)N1CCc2sccc2C1
• InChI: InChI=1S/C21H23N5O2S/c1-15-17(21(28)25-10-7-19-16(12-25)8-11-29-19)4-2-5-18(15)24-20(27)6-3-9-26-14-22-13-23-26/h2,4-5,8,11,13-14H,3,6-7,9-10,12H2,1H3,(H,24,27)
• InChIKey: NIVQVARADRYLSE-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.52
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide?

The IUPAC name of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 78904536) is N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide.

What is the SMILES notation for N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide?

The canonical SMILES for N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide is Cc1c(NC(=O)CCCn2cncn2)cccc1C(=O)N1CCc2sccc2C1.

What is the InChIKey of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide?

The InChIKey is NIVQVARADRYLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15-17(21(28)25-10-7-19-16(12-25)8-11-29-19)4-2-5-18(15)24-20(27)6-3-9-26-14-22-13-23-26/h2,4-5,8,11,13-14H,3,6-7,9-10,12H2,1H3,(H,24,27).

What are the key properties of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide?

N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 409.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 78904536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).