(4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C22H25N3O3S — CID 118396496

IUPAC(4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3ccc(OC(C)C)nc3)cc(O[C@H](C)[C@H]3CNC(=O)C3)c2s1
InChIInChI=1S/C22H25N3O3S/c1-12(2)27-21-6-5-15(10-24-21)16-7-18-22(29-14(4)25-18)19(8-16)28-13(3)17-9-20(26)23-11-17/h5-8,10,12-13,17H,9,11H2,1-4H3,(H,23,26)/t13-,17-/m1/s1
InChIKeyBEIRZEPFGHPCEV-CXAGYDPISA-N
MW411.53 g/mol
LogP4.36
Rot. Bonds6

About (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 118396496) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID118396496
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3ccc(OC(C)C)nc3)cc(O[C@H](C)[C@H]3CNC(=O)C3)c2s1
InChIInChI=1S/C22H25N3O3S/c1-12(2)27-21-6-5-15(10-24-21)16-7-18-22(29-14(4)25-18)19(8-16)28-13(3)17-9-20(26)23-11-17/h5-8,10,12-13,17H,9,11H2,1-4H3,(H,23,26)/t13-,17-/m1/s1
InChIKeyBEIRZEPFGHPCEV-CXAGYDPISA-N
XLogP4.36
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-[(1R)-1-[[2-methyl-5-(1-methylindazol-5-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118396488
4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118396509
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
(4R)-4-[(1R)-1-[7-[6-(difluoromethoxy)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241976
(4R)-4-[(1R)-1-[7-[6-(oxan-4-yloxy)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241970
(4S)-4-[(1R)-1-(7-quinolin-6-ylquinolin-5-yl)oxyethyl]pyrrolidin-2-one
CID 71496251
(4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 122544044
2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile
CID 123529252
(5S)-3-methylidene-5-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one
CID 139319463
N-methyl-5-[5-[(1R)-1-(5-oxopyrrolidin-3-yl)ethoxy]quinolin-7-yl]pyridine-2-carboxamide
CID 122512491
4-[1-[[5-[3-methoxy-4-[4-[methyl(dimethylidene)-λ6-sulfanyl]piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 123665594
(4R)-4-[(1R)-1-[6-(6-methoxy-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 118401297

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 118396496) is (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is Cc1nc2cc(-c3ccc(OC(C)C)nc3)cc(O[C@H](C)[C@H]3CNC(=O)C3)c2s1.
What is the InChIKey of (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is BEIRZEPFGHPCEV-CXAGYDPISA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-12(2)27-21-6-5-15(10-24-21)16-7-18-22(29-14(4)25-18)19(8-16)28-13(3)17-9-20(26)23-11-17/h5-8,10,12-13,17H,9,11H2,1-4H3,(H,23,26)/t13-,17-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 411.53 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 118396496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).