5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide

C19H20BrClN4OS2 — CID 44898878

About 5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide

5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide (PubChem CID 44898878) has the molecular formula C19H20BrClN4OS2 and a molecular weight of 499.89 g/mol. Its IUPAC name is 5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
• PubChem CID: 44898878
• Molecular Formula: C19H20BrClN4OS2
• Molecular Weight: 499.89 g/mol
• Exact Mass: 498.00
• IUPAC Name: 5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
• SMILES: Cc1c(Cl)ccc2sc(N3CCN(CCNC(=O)c4ccc(Br)s4)CC3)nc12
• InChI: InChI=1S/C19H20BrClN4OS2/c1-12-13(21)2-3-14-17(12)23-19(28-14)25-10-8-24(9-11-25)7-6-22-18(26)15-4-5-16(20)27-15/h2-5H,6-11H2,1H3,(H,22,26)
• InChIKey: QZEPOBFFNMCXSV-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.89
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide (CID 44898878) is 5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide?

The canonical SMILES for 5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide is Cc1c(Cl)ccc2sc(N3CCN(CCNC(=O)c4ccc(Br)s4)CC3)nc12.

What is the InChIKey of 5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide?

The InChIKey is QZEPOBFFNMCXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN4OS2/c1-12-13(21)2-3-14-17(12)23-19(28-14)25-10-8-24(9-11-25)7-6-22-18(26)15-4-5-16(20)27-15/h2-5H,6-11H2,1H3,(H,22,26).

What are the key properties of 5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide?

5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 499.89 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 44898878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).