4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C25H30N4O2S — CID 118396509

IUPAC4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3ccc(N4CCN(C)CC4)cc3)cc(OC(C)C3CNC(=O)C3)c2s1
InChIInChI=1S/C25H30N4O2S/c1-16(20-14-24(30)26-15-20)31-23-13-19(12-22-25(23)32-17(2)27-22)18-4-6-21(7-5-18)29-10-8-28(3)9-11-29/h4-7,12-13,16,20H,8-11,14-15H2,1-3H3,(H,26,30)
InChIKeyMORVMXYCICDZPS-UHFFFAOYSA-N
MW450.61 g/mol
LogP3.93
Rot. Bonds5

About 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 118396509) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID118396509
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3ccc(N4CCN(C)CC4)cc3)cc(OC(C)C3CNC(=O)C3)c2s1
InChIInChI=1S/C25H30N4O2S/c1-16(20-14-24(30)26-15-20)31-23-13-19(12-22-25(23)32-17(2)27-22)18-4-6-21(7-5-18)29-10-8-28(3)9-11-29/h4-7,12-13,16,20H,8-11,14-15H2,1-3H3,(H,26,30)
InChIKeyMORVMXYCICDZPS-UHFFFAOYSA-N
XLogP3.93
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 118396509) is 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is Cc1nc2cc(-c3ccc(N4CCN(C)CC4)cc3)cc(OC(C)C3CNC(=O)C3)c2s1.
What is the InChIKey of 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is MORVMXYCICDZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-16(20-14-24(30)26-15-20)31-23-13-19(12-22-25(23)32-17(2)27-22)18-4-6-21(7-5-18)29-10-8-28(3)9-11-29/h4-7,12-13,16,20H,8-11,14-15H2,1-3H3,(H,26,30).
What are the key properties of 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 450.61 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 118396509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).