N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide

C28H29ClN4O4S — CID 87824917

About N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide

N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide (PubChem CID 87824917) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide.

Molecular Properties

• Compound Name: N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide
• PubChem CID: 87824917
• Molecular Formula: C28H29ClN4O4S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.16
• IUPAC Name: N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(N(C=O)c4ccc(Oc5ccc(Cl)cc5)cc4)CC3)ccc2s1
• InChI: InChI=1S/C28H29ClN4O4S/c1-20-30-27-16-26(10-11-28(27)38-20)36-18-23(35)17-31-12-14-32(15-13-31)33(19-34)22-4-8-25(9-5-22)37-24-6-2-21(29)3-7-24/h2-11,16,19,23,35H,12-15,17-18H2,1H3/t23-/m1/s1
• InChIKey: OMSWZVSVEITTFD-HSZRJFAPSA-N
• XLogP: 4.99
• TPSA: 78.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide?

The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide (CID 87824917) is N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide.

What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide?

The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide is Cc1nc2cc(OC[C@H](O)CN3CCN(N(C=O)c4ccc(Oc5ccc(Cl)cc5)cc4)CC3)ccc2s1.

What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide?

The InChIKey is OMSWZVSVEITTFD-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c1-20-30-27-16-26(10-11-28(27)38-20)36-18-23(35)17-31-12-14-32(15-13-31)33(19-34)22-4-8-25(9-5-22)37-24-6-2-21(29)3-7-24/h2-11,16,19,23,35H,12-15,17-18H2,1H3/t23-/m1/s1.

What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide?

N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide has a molecular weight of 553.08 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide is sourced from PubChem (CID 87824917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).