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

C26H24F3N5OS — CID 156830781

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

2-amino-3-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830781) has the molecular formula C26H24F3N5OS and a molecular weight of 511.57 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-3-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
• PubChem CID: 156830781
• Molecular Formula: C26H24F3N5OS
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.17
• IUPAC Name: 2-amino-3-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
• SMILES: Cc1nc2c(s1)[C@@H](N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc3nc(N)c(C)cc3c1)CCC2
• InChI: InChI=1S/C26H24F3N5OS/c1-14-10-17-11-16(6-9-20(17)33-24(14)30)25(35)34(13-19-8-7-18(12-31-19)26(27,28)29)22-5-3-4-21-23(22)36-15(2)32-21/h6-12,22H,3-5,13H2,1-2H3,(H2,30,33)/t22-/m0/s1
• InChIKey: KYWYWMQQZMGBSU-QFIPXVFZSA-N
• XLogP: 6.02
• TPSA: 85.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-amino-3-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830781) is 2-amino-3-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

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

The canonical SMILES for 2-amino-3-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is Cc1nc2c(s1)[C@@H](N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc3nc(N)c(C)cc3c1)CCC2.

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

The InChIKey is KYWYWMQQZMGBSU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24F3N5OS/c1-14-10-17-11-16(6-9-20(17)33-24(14)30)25(35)34(13-19-8-7-18(12-31-19)26(27,28)29)22-5-3-4-21-23(22)36-15(2)32-21/h6-12,22H,3-5,13H2,1-2H3,(H2,30,33)/t22-/m0/s1.

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

2-amino-3-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).