1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C16H22BN3O3S — CID 86683955

IUPAC1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCc1cnc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)s1
InChIInChI=1S/C16H22BN3O3S/c1-10-8-18-14(24-10)19-12-7-11(9-20(6)13(12)21)17-22-15(2,3)16(4,5)23-17/h7-9H,1-6H3,(H,18,19)
InChIKeyHDKNHXYGXGXXOT-UHFFFAOYSA-N
MW347.25 g/mol
LogP2.19
Rot. Bonds3

About 1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 86683955) has the molecular formula C16H22BN3O3S and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID86683955
Molecular FormulaC16H22BN3O3S
Molecular Weight347.25 g/mol
Exact Mass347.15
IUPAC Name1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCc1cnc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)s1
InChIInChI=1S/C16H22BN3O3S/c1-10-8-18-14(24-10)19-12-7-11(9-20(6)13(12)21)17-22-15(2,3)16(4,5)23-17/h7-9H,1-6H3,(H,18,19)
InChIKeyHDKNHXYGXGXXOT-UHFFFAOYSA-N
XLogP2.19
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-1-methyl-3-(5-methylthiazol-2-ylamino)pyridin-2(1H)-one
CID 86683953
3-Amino-1-(5-methyl-1,3-thiazol-2-yl)pyridin-2-one
CID 137450282
Ethane;3-(methylamino)-1-(5-methyl-1,3-thiazol-2-yl)pyridin-2-one
CID 142523302
3-(Methylamino)-1-(5-methyl-1,3-thiazol-2-yl)pyridin-2-one
CID 142523303
2-(5-amino-2-oxo-1-pyridinyl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 62814414

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 86683955) is 1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is Cc1cnc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)s1.
What is the InChIKey of 1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is HDKNHXYGXGXXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3O3S/c1-10-8-18-14(24-10)19-12-7-11(9-20(6)13(12)21)17-22-15(2,3)16(4,5)23-17/h7-9H,1-6H3,(H,18,19).
What are the key properties of 1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 347.25 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 86683955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).