N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide

C27H26Cl2N4O2S — CID 170795149

About N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide

N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide (PubChem CID 170795149) has the molecular formula C27H26Cl2N4O2S and a molecular weight of 541.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
• PubChem CID: 170795149
• Molecular Formula: C27H26Cl2N4O2S
• Molecular Weight: 541.50 g/mol
• Exact Mass: 540.12
• IUPAC Name: N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
• SMILES: CN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)Nc2ccc3ncsc3c2)CC1
• InChI: InChI=1S/C27H26Cl2N4O2S/c1-32-8-10-33(11-9-32)15-20-12-18(19-2-5-22(28)23(29)13-19)3-7-25(20)35-16-27(34)31-21-4-6-24-26(14-21)36-17-30-24/h2-7,12-14,17H,8-11,15-16H2,1H3,(H,31,34)
• InChIKey: AFGRVJIFFADVNC-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?

The IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide (CID 170795149) is N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide.

What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?

The canonical SMILES for N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide is CN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)Nc2ccc3ncsc3c2)CC1.

What is the InChIKey of N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?

The InChIKey is AFGRVJIFFADVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2S/c1-32-8-10-33(11-9-32)15-20-12-18(19-2-5-22(28)23(29)13-19)3-7-25(20)35-16-27(34)31-21-4-6-24-26(14-21)36-17-30-24/h2-7,12-14,17H,8-11,15-16H2,1H3,(H,31,34).

What are the key properties of N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide?

N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide has a molecular weight of 541.50 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide is sourced from PubChem (CID 170795149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).