N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide

C23H20N4OS — CID 43018604

About N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide

N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide (PubChem CID 43018604) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide
• PubChem CID: 43018604
• Molecular Formula: C23H20N4OS
• Molecular Weight: 400.51 g/mol
• Exact Mass: 400.14
• IUPAC Name: N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide
• SMILES: CC1CCc2nc(NC(=O)c3cc(-c4ccncc4)nc4ccccc34)sc2C1
• InChI: InChI=1S/C23H20N4OS/c1-14-6-7-19-21(12-14)29-23(26-19)27-22(28)17-13-20(15-8-10-24-11-9-15)25-18-5-3-2-4-16(17)18/h2-5,8-11,13-14H,6-7,12H2,1H3,(H,26,27,28)
• InChIKey: BETGBDBSHBTVPE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.51
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide?

The IUPAC name of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide (CID 43018604) is N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide.

What is the SMILES notation for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide?

The canonical SMILES for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide is CC1CCc2nc(NC(=O)c3cc(-c4ccncc4)nc4ccccc34)sc2C1.

What is the InChIKey of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide?

The InChIKey is BETGBDBSHBTVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-14-6-7-19-21(12-14)29-23(26-19)27-22(28)17-13-20(15-8-10-24-11-9-15)25-18-5-3-2-4-16(17)18/h2-5,8-11,13-14H,6-7,12H2,1H3,(H,26,27,28).

What are the key properties of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide?

N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide has a molecular weight of 400.51 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-pyridin-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 43018604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).