4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C22H26N4O3S — CID 139319479

IUPAC4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3cnn(C4CCOCC4)c3)cc(O[C@H](C)C3CNC(=O)C3)c2s1
InChIInChI=1S/C22H26N4O3S/c1-13(16-9-21(27)23-10-16)29-20-8-15(7-19-22(20)30-14(2)25-19)17-11-24-26(12-17)18-3-5-28-6-4-18/h7-8,11-13,16,18H,3-6,9-10H2,1-2H3,(H,23,27)/t13-,16?/m1/s1
InChIKeyHXUYICIHQIFQOV-JBZHPUCOSA-N
MW426.54 g/mol
LogP3.72
Rot. Bonds5

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

4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 139319479) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID139319479
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3cnn(C4CCOCC4)c3)cc(O[C@H](C)C3CNC(=O)C3)c2s1
InChIInChI=1S/C22H26N4O3S/c1-13(16-9-21(27)23-10-16)29-20-8-15(7-19-22(20)30-14(2)25-19)17-11-24-26(12-17)18-3-5-28-6-4-18/h7-8,11-13,16,18H,3-6,9-10H2,1-2H3,(H,23,27)/t13-,16?/m1/s1
InChIKeyHXUYICIHQIFQOV-JBZHPUCOSA-N
XLogP3.72
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 139319479) is 4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is Cc1nc2cc(-c3cnn(C4CCOCC4)c3)cc(O[C@H](C)C3CNC(=O)C3)c2s1.
What is the InChIKey of 4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is HXUYICIHQIFQOV-JBZHPUCOSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-13(16-9-21(27)23-10-16)29-20-8-15(7-19-22(20)30-14(2)25-19)17-11-24-26(12-17)18-3-5-28-6-4-18/h7-8,11-13,16,18H,3-6,9-10H2,1-2H3,(H,23,27)/t13-,16?/m1/s1.
What are the key properties of 4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 426.54 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 139319479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).