5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide

C21H26BrN3O2S — CID 55841182

About 5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide

5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 55841182) has the molecular formula C21H26BrN3O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 55841182
• Molecular Formula: C21H26BrN3O2S
• Molecular Weight: 464.43 g/mol
• Exact Mass: 463.09
• IUPAC Name: 5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CC1CCCN(Cc2ccc(NC(=O)CN(C)C(=O)c3ccc(Br)s3)cc2)C1
• InChI: InChI=1S/C21H26BrN3O2S/c1-15-4-3-11-25(12-15)13-16-5-7-17(8-6-16)23-20(26)14-24(2)21(27)18-9-10-19(22)28-18/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,26)
• InChIKey: ZGJBSBBOOTXCAE-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.43
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide (CID 55841182) is 5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for 5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide is CC1CCCN(Cc2ccc(NC(=O)CN(C)C(=O)c3ccc(Br)s3)cc2)C1.

What is the InChIKey of 5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is ZGJBSBBOOTXCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2S/c1-15-4-3-11-25(12-15)13-16-5-7-17(8-6-16)23-20(26)14-24(2)21(27)18-9-10-19(22)28-18/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,26).

What are the key properties of 5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide?

5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 464.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55841182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).