N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide

C24H18F2N4OS — CID 170009249

About N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide

N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide (PubChem CID 170009249) has the molecular formula C24H18F2N4OS and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
• PubChem CID: 170009249
• Molecular Formula: C24H18F2N4OS
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.12
• IUPAC Name: N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide
• SMILES: CNc1nc2ccc(-c3ccc4[nH]cc(C(=O)NCc5cc(F)cc(F)c5)c4c3)cc2s1
• InChI: InChI=1S/C24H18F2N4OS/c1-27-24-30-21-5-3-15(9-22(21)32-24)14-2-4-20-18(8-14)19(12-28-20)23(31)29-11-13-6-16(25)10-17(26)7-13/h2-10,12,28H,11H2,1H3,(H,27,30)(H,29,31)
• InChIKey: XOVPZDAYYRTOFY-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?

The IUPAC name of N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide (CID 170009249) is N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide.

What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?

The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide is CNc1nc2ccc(-c3ccc4[nH]cc(C(=O)NCc5cc(F)cc(F)c5)c4c3)cc2s1.

What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?

The InChIKey is XOVPZDAYYRTOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4OS/c1-27-24-30-21-5-3-15(9-22(21)32-24)14-2-4-20-18(8-14)19(12-28-20)23(31)29-11-13-6-16(25)10-17(26)7-13/h2-10,12,28H,11H2,1H3,(H,27,30)(H,29,31).

What are the key properties of N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide?

N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-difluorophenyl)methyl]-5-[2-(methylamino)-1,3-benzothiazol-6-yl]-1H-indole-3-carboxamide is sourced from PubChem (CID 170009249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).