N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide

C25H24N6O2S — CID 175939649

About N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide

N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide (PubChem CID 175939649) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide
• PubChem CID: 175939649
• Molecular Formula: C25H24N6O2S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.17
• IUPAC Name: N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide
• SMILES: Cc1cc2c(CO)cc(C(=O)Nc3cccc(C4(c5nncn5C)CC(CC#N)C4)c3)nc2s1
• InChI: InChI=1S/C25H24N6O2S/c1-15-8-20-17(13-32)9-21(29-23(20)34-15)22(33)28-19-5-3-4-18(10-19)25(11-16(12-25)6-7-26)24-30-27-14-31(24)2/h3-5,8-10,14,16,32H,6,11-13H2,1-2H3,(H,28,33)
• InChIKey: VGVREPNBEWIVAT-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 116.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide?

The IUPAC name of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide (CID 175939649) is N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide.

What is the SMILES notation for N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide?

The canonical SMILES for N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide is Cc1cc2c(CO)cc(C(=O)Nc3cccc(C4(c5nncn5C)CC(CC#N)C4)c3)nc2s1.

What is the InChIKey of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide?

The InChIKey is VGVREPNBEWIVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-15-8-20-17(13-32)9-21(29-23(20)34-15)22(33)28-19-5-3-4-18(10-19)25(11-16(12-25)6-7-26)24-30-27-14-31(24)2/h3-5,8-10,14,16,32H,6,11-13H2,1-2H3,(H,28,33).

What are the key properties of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide?

N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(hydroxymethyl)-2-methylthieno[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 175939649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).