N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine

C25H30N4S2 — CID 158060573

About N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine

N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 158060573) has the molecular formula C25H30N4S2 and a molecular weight of 450.68 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
• PubChem CID: 158060573
• Molecular Formula: C25H30N4S2
• Molecular Weight: 450.68 g/mol
• Exact Mass: 450.19
• IUPAC Name: N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
• SMILES: CCCCCN1CCCC(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1C
• InChI: InChI=1S/C25H30N4S2/c1-3-4-5-12-29-13-6-7-19(17(29)2)24-15-20-21(10-11-26-25(20)31-24)28-18-8-9-23-22(14-18)27-16-30-23/h8-11,14-17,19H,3-7,12-13H2,1-2H3,(H,26,28)
• InChIKey: NEAAUMHKTICQML-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.68
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine?

The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine (CID 158060573) is N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine.

What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine?

The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine is CCCCCN1CCCC(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1C.

What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine?

The InChIKey is NEAAUMHKTICQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4S2/c1-3-4-5-12-29-13-6-7-19(17(29)2)24-15-20-21(10-11-26-25(20)31-24)28-18-8-9-23-22(14-18)27-16-30-23/h8-11,14-17,19H,3-7,12-13H2,1-2H3,(H,26,28).

What are the key properties of N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine?

N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 450.68 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-5-yl)-2-(2-methyl-1-pentylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 158060573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).