N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide

C23H21N3OS2 — CID 57387552

About N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide (PubChem CID 57387552) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
• PubChem CID: 57387552
• Molecular Formula: C23H21N3OS2
• Molecular Weight: 419.58 g/mol
• Exact Mass: 419.11
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
• InChI: InChI=1S/C23H21N3OS2/c27-20(11-10-15-6-2-1-3-7-15)26-23-21(16-12-13-24-14-19(16)29-23)22-25-17-8-4-5-9-18(17)28-22/h1-9,24H,10-14H2,(H,26,27)
• InChIKey: VAEMXEJCEKAAHC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide (CID 57387552) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2.

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

The InChIKey is VAEMXEJCEKAAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c27-20(11-10-15-6-2-1-3-7-15)26-23-21(16-12-13-24-14-19(16)29-23)22-25-17-8-4-5-9-18(17)28-22/h1-9,24H,10-14H2,(H,26,27).

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

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide has a molecular weight of 419.58 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 57387552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).