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

C26H27N3O3S2 — CID 5111555

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

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide (PubChem CID 5111555) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 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]-3,4-dimethoxybenzamide.

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]-3,4-dimethoxybenzamide
• PubChem CID: 5111555
• Molecular Formula: C26H27N3O3S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.15
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1OC
• InChI: InChI=1S/C26H27N3O3S2/c1-15(2)29-12-11-17-22(14-29)34-26(23(17)25-27-18-7-5-6-8-21(18)33-25)28-24(30)16-9-10-19(31-3)20(13-16)32-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,28,30)
• InChIKey: XDMMNBCYVJHABI-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-3,4-dimethoxybenzamide?

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]-3,4-dimethoxybenzamide (CID 5111555) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide.

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]-3,4-dimethoxybenzamide?

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]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1OC.

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]-3,4-dimethoxybenzamide?

The InChIKey is XDMMNBCYVJHABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-15(2)29-12-11-17-22(14-29)34-26(23(17)25-27-18-7-5-6-8-21(18)33-25)28-24(30)16-9-10-19(31-3)20(13-16)32-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,28,30).

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]-3,4-dimethoxybenzamide?

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 493.65 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3,4-dimethoxybenzamide is sourced from PubChem (CID 5111555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).