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

C17H18N4O2S — CID 122191640

IUPAC(4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C)c2)cc2ncsc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C17H18N4O2S/c1-10(12-5-16(22)18-6-12)23-15-4-11(13-7-20-21(2)8-13)3-14-17(15)24-9-19-14/h3-4,7-10,12H,5-6H2,1-2H3,(H,18,22)/t10-,12-/m1/s1
InChIKeyMQEBEQHUWNEFHX-ZYHUDNBSSA-N
MW342.42 g/mol
LogP2.60
Rot. Bonds4

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

(4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 122191640) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID122191640
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C)c2)cc2ncsc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C17H18N4O2S/c1-10(12-5-16(22)18-6-12)23-15-4-11(13-7-20-21(2)8-13)3-14-17(15)24-9-19-14/h3-4,7-10,12H,5-6H2,1-2H3,(H,18,22)/t10-,12-/m1/s1
InChIKeyMQEBEQHUWNEFHX-ZYHUDNBSSA-N
XLogP2.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 122191640) is (4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2cnn(C)c2)cc2ncsc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is MQEBEQHUWNEFHX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-10(12-5-16(22)18-6-12)23-15-4-11(13-7-20-21(2)8-13)3-14-17(15)24-9-19-14/h3-4,7-10,12H,5-6H2,1-2H3,(H,18,22)/t10-,12-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 342.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 122191640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).