1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone

C22H31N3OS — CID 146385143

About 1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone

1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone (PubChem CID 146385143) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone
• PubChem CID: 146385143
• Molecular Formula: C22H31N3OS
• Molecular Weight: 385.58 g/mol
• Exact Mass: 385.22
• IUPAC Name: 1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone
• SMILES: CC(=O)c1ccc(N(CC(C)C)c2nc3c(s2)C(C)(C)CCC3(C)C)nc1
• InChI: InChI=1S/C22H31N3OS/c1-14(2)13-25(17-9-8-16(12-23-17)15(3)26)20-24-18-19(27-20)22(6,7)11-10-21(18,4)5/h8-9,12,14H,10-11,13H2,1-7H3
• InChIKey: ZTOPZPXOPAFMQL-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.58
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone?

The IUPAC name of 1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone (CID 146385143) is 1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone is CC(=O)c1ccc(N(CC(C)C)c2nc3c(s2)C(C)(C)CCC3(C)C)nc1.

What is the InChIKey of 1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone?

The InChIKey is ZTOPZPXOPAFMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-14(2)13-25(17-9-8-16(12-23-17)15(3)26)20-24-18-19(27-20)22(6,7)11-10-21(18,4)5/h8-9,12,14H,10-11,13H2,1-7H3.

What are the key properties of 1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone?

1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone has a molecular weight of 385.58 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone is sourced from PubChem (CID 146385143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).