6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine

C56H67FN16O3S2 — CID 161011619

About 6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine

6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine (PubChem CID 161011619) has the molecular formula C56H67FN16O3S2 and a molecular weight of 1095.39 g/mol. Its IUPAC name is 6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: 6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine
• PubChem CID: 161011619
• Molecular Formula: C56H67FN16O3S2
• Molecular Weight: 1095.39 g/mol
• Exact Mass: 1094.50
• IUPAC Name: 6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine
• SMILES: CCOc1ccc2nc(NCCN3CCN(c4ccccc4OC)CC3)sc2c1.Fc1cnc(N2CCN(CCNc3nc4ccccc4s3)CC2)nc1.c1cnc(N2CCN(CCNc3nc4ccccc4o3)CC2)nc1
• InChI: InChI=1S/C22H28N4O2S.C17H19FN6S.C17H20N6O/c1-3-28-17-8-9-18-21(16-17)29-22(24-18)23-10-11-25-12-14-26(15-13-25)19-6-4-5-7-20(19)27-2;18-13-11-20-16(21-12-13)24-9-7-23(8-10-24)6-5-19-17-22-14-3-1-2-4-15(14)25-17;1-2-5-15-14(4-1)21-17(24-15)20-8-9-22-10-12-23(13-11-22)16-18-6-3-7-19-16/h4-9,16H,3,10-15H2,1-2H3,(H,23,24);1-4,11-12H,5-10H2,(H,19,22);1-7H,8-13H2,(H,20,21)
• InChIKey: TXESDRKJJSMOED-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 177.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.39
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine?

The IUPAC name of 6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine (CID 161011619) is 6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine.

What is the SMILES notation for 6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine?

The canonical SMILES for 6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine is CCOc1ccc2nc(NCCN3CCN(c4ccccc4OC)CC3)sc2c1.Fc1cnc(N2CCN(CCNc3nc4ccccc4s3)CC2)nc1.c1cnc(N2CCN(CCNc3nc4ccccc4o3)CC2)nc1.

What is the InChIKey of 6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine?

The InChIKey is TXESDRKJJSMOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S.C17H19FN6S.C17H20N6O/c1-3-28-17-8-9-18-21(16-17)29-22(24-18)23-10-11-25-12-14-26(15-13-25)19-6-4-5-7-20(19)27-2;18-13-11-20-16(21-12-13)24-9-7-23(8-10-24)6-5-19-17-22-14-3-1-2-4-15(14)25-17;1-2-5-15-14(4-1)21-17(24-15)20-8-9-22-10-12-23(13-11-22)16-18-6-3-7-19-16/h4-9,16H,3,10-15H2,1-2H3,(H,23,24);1-4,11-12H,5-10H2,(H,19,22);1-7H,8-13H2,(H,20,21).

What are the key properties of 6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine?

6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 1095.39 g/mol, XLogP of 8.25, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 161011619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).