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

C19H21BrN4O2S2 — CID 44896689

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

5-bromo-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide (PubChem CID 44896689) has the molecular formula C19H21BrN4O2S2 and a molecular weight of 481.44 g/mol. Its IUPAC name is 5-bromo-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
• PubChem CID: 44896689
• Molecular Formula: C19H21BrN4O2S2
• Molecular Weight: 481.44 g/mol
• Exact Mass: 480.03
• IUPAC Name: 5-bromo-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
• SMILES: COc1cccc2sc(N3CCN(CCNC(=O)c4ccc(Br)s4)CC3)nc12
• InChI: InChI=1S/C19H21BrN4O2S2/c1-26-13-3-2-4-14-17(13)22-19(28-14)24-11-9-23(10-12-24)8-7-21-18(25)15-5-6-16(20)27-15/h2-6H,7-12H2,1H3,(H,21,25)
• InChIKey: TYUSJRZJCVXWIH-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.44
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-bromo-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide (CID 44896689) is 5-bromo-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-bromo-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide is COc1cccc2sc(N3CCN(CCNC(=O)c4ccc(Br)s4)CC3)nc12.

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

The InChIKey is TYUSJRZJCVXWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2S2/c1-26-13-3-2-4-14-17(13)22-19(28-14)24-11-9-23(10-12-24)8-7-21-18(25)15-5-6-16(20)27-15/h2-6H,7-12H2,1H3,(H,21,25).

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

5-bromo-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 481.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 44896689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).