N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)

C28H25F6N5O6S3 — CID 87461079

About N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87461079) has the molecular formula C28H25F6N5O6S3 and a molecular weight of 737.73 g/mol. Its IUPAC name is N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87461079
• Molecular Formula: C28H25F6N5O6S3
• Molecular Weight: 737.73 g/mol
• Exact Mass: 737.09
• IUPAC Name: N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(Cc1cccnc1)Cc1cnc(-c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H23N5O2S3.2C2HF3O2/c1-28(15-17-6-4-10-25-13-17)16-19-14-26-24(33-19)20-12-18-7-3-8-21(23(18)27-20)29(2)34(30,31)22-9-5-11-32-22;2*3-2(4,5)1(6)7/h3-14,27H,15-16H2,1-2H3;2*(H,6,7)
• InChIKey: RUVPNUACUULBDM-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 156.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.73
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 87461079) is N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) is CN(Cc1cccnc1)Cc1cnc(-c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RUVPNUACUULBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S3.2C2HF3O2/c1-28(15-17-6-4-10-25-13-17)16-19-14-26-24(33-19)20-12-18-7-3-8-21(23(18)27-20)29(2)34(30,31)22-9-5-11-32-22;2*3-2(4,5)1(6)7/h3-14,27H,15-16H2,1-2H3;2*(H,6,7).

What are the key properties of N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)?

N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 737.73 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87461079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).