N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide

C25H25N3OS2 — CID 3352731

About N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide (PubChem CID 3352731) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide
• PubChem CID: 3352731
• Molecular Formula: C25H25N3OS2
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.14
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1
• InChI: InChI=1S/C25H25N3OS2/c1-15(2)28-13-12-18-21(14-28)31-25(27-23(29)17-10-8-16(3)9-11-17)22(18)24-26-19-6-4-5-7-20(19)30-24/h4-11,15H,12-14H2,1-3H3,(H,27,29)
• InChIKey: IRPWKBDMARFQMR-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide (CID 3352731) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide?

The InChIKey is IRPWKBDMARFQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-15(2)28-13-12-18-21(14-28)31-25(27-23(29)17-10-8-16(3)9-11-17)22(18)24-26-19-6-4-5-7-20(19)30-24/h4-11,15H,12-14H2,1-3H3,(H,27,29).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide?

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide has a molecular weight of 447.63 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 3352731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).