1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one

C21H27N3O2S2 — CID 138998272

About 1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one

1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one (PubChem CID 138998272) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one
• PubChem CID: 138998272
• Molecular Formula: C21H27N3O2S2
• Molecular Weight: 417.60 g/mol
• Exact Mass: 417.15
• IUPAC Name: 1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one
• SMILES: CCCC(=O)N1CCCC(C(=O)N2CCc3sc(-c4csc(C)n4)cc3C2)C1
• InChI: InChI=1S/C21H27N3O2S2/c1-3-5-20(25)23-8-4-6-15(11-23)21(26)24-9-7-18-16(12-24)10-19(28-18)17-13-27-14(2)22-17/h10,13,15H,3-9,11-12H2,1-2H3
• InChIKey: ZPQYCRDVAVKWTD-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 53.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one?

The IUPAC name of 1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one (CID 138998272) is 1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one?

The canonical SMILES for 1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(C(=O)N2CCc3sc(-c4csc(C)n4)cc3C2)C1.

What is the InChIKey of 1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one?

The InChIKey is ZPQYCRDVAVKWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-3-5-20(25)23-8-4-6-15(11-23)21(26)24-9-7-18-16(12-24)10-19(28-18)17-13-27-14(2)22-17/h10,13,15H,3-9,11-12H2,1-2H3.

What are the key properties of 1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one?

1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one has a molecular weight of 417.60 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 138998272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).