2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide

C25H23N3OS — CID 2353992

About 2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide

2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide (PubChem CID 2353992) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
• PubChem CID: 2353992
• Molecular Formula: C25H23N3OS
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.16
• IUPAC Name: 2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
• SMILES: Cc1ccc(-c2cc(C(=O)Nc3nc4c(s3)C[C@@H](C)CC4)c3ccccc3n2)cc1
• InChI: InChI=1S/C25H23N3OS/c1-15-7-10-17(11-8-15)22-14-19(18-5-3-4-6-20(18)26-22)24(29)28-25-27-21-12-9-16(2)13-23(21)30-25/h3-8,10-11,14,16H,9,12-13H2,1-2H3,(H,27,28,29)/t16-/m0/s1
• InChIKey: UCJBVXBOLYOHRJ-INIZCTEOSA-N
• XLogP: 6.04
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide?

The IUPAC name of 2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide (CID 2353992) is 2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide.

What is the SMILES notation for 2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide?

The canonical SMILES for 2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3nc4c(s3)C[C@@H](C)CC4)c3ccccc3n2)cc1.

What is the InChIKey of 2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide?

The InChIKey is UCJBVXBOLYOHRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-15-7-10-17(11-8-15)22-14-19(18-5-3-4-6-20(18)26-22)24(29)28-25-27-21-12-9-16(2)13-23(21)30-25/h3-8,10-11,14,16H,9,12-13H2,1-2H3,(H,27,28,29)/t16-/m0/s1.

What are the key properties of 2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide?

2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 2353992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).