N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide

C26H31N3OS2 — CID 20944360

About N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide

N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide (PubChem CID 20944360) has the molecular formula C26H31N3OS2 and a molecular weight of 465.69 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide
• PubChem CID: 20944360
• Molecular Formula: C26H31N3OS2
• Molecular Weight: 465.69 g/mol
• Exact Mass: 465.19
• IUPAC Name: N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide
• SMILES: CCN(CCCNC(=O)c1ccc(N2CC(C)Sc3ccccc32)s1)c1cccc(C)c1
• InChI: InChI=1S/C26H31N3OS2/c1-4-28(21-10-7-9-19(2)17-21)16-8-15-27-26(30)24-13-14-25(32-24)29-18-20(3)31-23-12-6-5-11-22(23)29/h5-7,9-14,17,20H,4,8,15-16,18H2,1-3H3,(H,27,30)
• InChIKey: NSUQUDVOQCCPTI-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.69
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide (CID 20944360) is N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide is CCN(CCCNC(=O)c1ccc(N2CC(C)Sc3ccccc32)s1)c1cccc(C)c1.

What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide?

The InChIKey is NSUQUDVOQCCPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS2/c1-4-28(21-10-7-9-19(2)17-21)16-8-15-27-26(30)24-13-14-25(32-24)29-18-20(3)31-23-12-6-5-11-22(23)29/h5-7,9-14,17,20H,4,8,15-16,18H2,1-3H3,(H,27,30).

What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide?

N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide has a molecular weight of 465.69 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(N-ethyl-3-methylanilino)propyl]-5-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 20944360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).