1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one

C25H28N4OS2 — CID 158540242

About 1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one

1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one (PubChem CID 158540242) has the molecular formula C25H28N4OS2 and a molecular weight of 464.66 g/mol. Its IUPAC name is 1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one.

Molecular Properties

• Compound Name: 1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one
• PubChem CID: 158540242
• Molecular Formula: C25H28N4OS2
• Molecular Weight: 464.66 g/mol
• Exact Mass: 464.17
• IUPAC Name: 1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one
• SMILES: CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-n4ccnc4)ccc3s1)CCNC2
• InChI: InChI=1S/C25H28N4OS2/c1-16(2)4-3-5-18(30)13-22-24(19-8-9-26-14-23(19)31-22)25-28-20-12-17(6-7-21(20)32-25)29-11-10-27-15-29/h6-7,10-12,15-16,26H,3-5,8-9,13-14H2,1-2H3
• InChIKey: RCPKKRATWRWXLA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.66
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one?

The IUPAC name of 1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one (CID 158540242) is 1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one.

What is the SMILES notation for 1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one?

The canonical SMILES for 1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one is CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-n4ccnc4)ccc3s1)CCNC2.

What is the InChIKey of 1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one?

The InChIKey is RCPKKRATWRWXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS2/c1-16(2)4-3-5-18(30)13-22-24(19-8-9-26-14-23(19)31-22)25-28-20-12-17(6-7-21(20)32-25)29-11-10-27-15-29/h6-7,10-12,15-16,26H,3-5,8-9,13-14H2,1-2H3.

What are the key properties of 1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one?

1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one has a molecular weight of 464.66 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-imidazol-1-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one is sourced from PubChem (CID 158540242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).