N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide

C27H29N3O2S2 — CID 4547145

About N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide

N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide (PubChem CID 4547145) has the molecular formula C27H29N3O2S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide
• PubChem CID: 4547145
• Molecular Formula: C27H29N3O2S2
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.17
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide
• SMILES: CC1(C)Cc2c(sc(NC(=O)CCOc3ccccc3)c2-c2nc3ccccc3s2)C(C)(C)N1
• InChI: InChI=1S/C27H29N3O2S2/c1-26(2)16-18-22(24-28-19-12-8-9-13-20(19)33-24)25(34-23(18)27(3,4)30-26)29-21(31)14-15-32-17-10-6-5-7-11-17/h5-13,30H,14-16H2,1-4H3,(H,29,31)
• InChIKey: UVACSYNQFYLJOW-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide (CID 4547145) is N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide is CC1(C)Cc2c(sc(NC(=O)CCOc3ccccc3)c2-c2nc3ccccc3s2)C(C)(C)N1.

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

The InChIKey is UVACSYNQFYLJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S2/c1-26(2)16-18-22(24-28-19-12-8-9-13-20(19)33-24)25(34-23(18)27(3,4)30-26)29-21(31)14-15-32-17-10-6-5-7-11-17/h5-13,30H,14-16H2,1-4H3,(H,29,31).

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

N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide has a molecular weight of 491.68 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide is sourced from PubChem (CID 4547145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).