3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one

C20H25BN2O4S — CID 170575019

IUPAC3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one
SMILESCN1CCC(O)(c2csc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)n2)C1=O
InChIInChI=1S/C20H25BN2O4S/c1-18(2)19(3,4)27-21(26-18)14-8-6-7-13(11-14)16-22-15(12-28-16)20(25)9-10-23(5)17(20)24/h6-8,11-12,25H,9-10H2,1-5H3
InChIKeyNTNPPOTUDOYKJT-UHFFFAOYSA-N
MW400.31 g/mol
LogP2.16
Rot. Bonds3

About 3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one

3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one (PubChem CID 170575019) has the molecular formula C20H25BN2O4S and a molecular weight of 400.31 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one
PubChem CID170575019
Molecular FormulaC20H25BN2O4S
Molecular Weight400.31 g/mol
Exact Mass400.16
IUPAC Name3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one
SMILESCN1CCC(O)(c2csc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)n2)C1=O
InChIInChI=1S/C20H25BN2O4S/c1-18(2)19(3,4)27-21(26-18)14-8-6-7-13(11-14)16-22-15(12-28-16)20(25)9-10-23(5)17(20)24/h6-8,11-12,25H,9-10H2,1-5H3
InChIKeyNTNPPOTUDOYKJT-UHFFFAOYSA-N
XLogP2.16
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 163303438
(3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 177263005
(3R)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170575074
tert-butyl-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]tin
CID 176894903
(3S)-3-[2-(3-chlorophenyl)-1,3-oxazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170351570
3-[3-[4-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 174200448
3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 174200257
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
3-methoxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one
CID 155729108
(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170573991
(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-1,3-oxazol-5-yl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170405260
3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 177263043

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one (CID 170575019) is 3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one is CN1CCC(O)(c2csc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)n2)C1=O.
What is the InChIKey of 3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one?
The InChIKey is NTNPPOTUDOYKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O4S/c1-18(2)19(3,4)27-21(26-18)14-8-6-7-13(11-14)16-22-15(12-28-16)20(25)9-10-23(5)17(20)24/h6-8,11-12,25H,9-10H2,1-5H3.
What are the key properties of 3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one?
3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one has a molecular weight of 400.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 170575019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).