6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide

C25H30N4OS — CID 129301806

About 6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide

6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide (PubChem CID 129301806) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is 6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide.

Molecular Properties

• Compound Name: 6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide
• PubChem CID: 129301806
• Molecular Formula: C25H30N4OS
• Molecular Weight: 434.61 g/mol
• Exact Mass: 434.21
• IUPAC Name: 6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide
• SMILES: Cc1cc(-c2cnn(CC3(C)CCCC3)c2)c(-c2ccc3c(c2)S(=O)N(C)C3)nc1C
• InChI: InChI=1S/C25H30N4OS/c1-17-11-22(21-13-26-29(15-21)16-25(3)9-5-6-10-25)24(27-18(17)2)19-7-8-20-14-28(4)31(30)23(20)12-19/h7-8,11-13,15H,5-6,9-10,14,16H2,1-4H3
• InChIKey: IVTINDYTEDQHRQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide?

The IUPAC name of 6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide (CID 129301806) is 6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide.

What is the SMILES notation for 6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide?

The canonical SMILES for 6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide is Cc1cc(-c2cnn(CC3(C)CCCC3)c2)c(-c2ccc3c(c2)S(=O)N(C)C3)nc1C.

What is the InChIKey of 6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide?

The InChIKey is IVTINDYTEDQHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-17-11-22(21-13-26-29(15-21)16-25(3)9-5-6-10-25)24(27-18(17)2)19-7-8-20-14-28(4)31(30)23(20)12-19/h7-8,11-13,15H,5-6,9-10,14,16H2,1-4H3.

What are the key properties of 6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide?

6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide has a molecular weight of 434.61 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide is sourced from PubChem (CID 129301806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).