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

C14H21BN2O3S — CID 131439506

IUPAC1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one
SMILESCC1(C)OB(c2cnc(N3CCC(=O)CC3)s2)OC1(C)C
InChIInChI=1S/C14H21BN2O3S/c1-13(2)14(3,4)20-15(19-13)11-9-16-12(21-11)17-7-5-10(18)6-8-17/h9H,5-8H2,1-4H3
InChIKeyMFYGJBHQNCIXOM-UHFFFAOYSA-N
MW308.21 g/mol
LogP1.61
Rot. Bonds2

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

1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one (PubChem CID 131439506) has the molecular formula C14H21BN2O3S and a molecular weight of 308.21 g/mol. Its IUPAC name is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one
PubChem CID131439506
Molecular FormulaC14H21BN2O3S
Molecular Weight308.21 g/mol
Exact Mass308.14
IUPAC Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one
SMILESCC1(C)OB(c2cnc(N3CCC(=O)CC3)s2)OC1(C)C
InChIInChI=1S/C14H21BN2O3S/c1-13(2)14(3,4)20-15(19-13)11-9-16-12(21-11)17-7-5-10(18)6-8-17/h9H,5-8H2,1-4H3
InChIKeyMFYGJBHQNCIXOM-UHFFFAOYSA-N
XLogP1.61
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one
CID 76845132
2-(2-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
CID 66521513
2-imidazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
CID 66521304
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one
CID 86710933
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]hydroxylamine
CID 130053615
1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one
CID 178164366
tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]silane
CID 46318055
[2-(4-oxopiperidin-1-yl)-1,3-thiazol-5-yl]methyl carbamate
CID 126697202
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] carbamate
CID 175058223
2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol
CID 86731681
cis-(1R,2R)-2-ethyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 164643981
1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-4-one
CID 65169259

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one?
The IUPAC name of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one (CID 131439506) is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one.
What is the SMILES notation for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one?
The canonical SMILES for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one is CC1(C)OB(c2cnc(N3CCC(=O)CC3)s2)OC1(C)C.
What is the InChIKey of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one?
The InChIKey is MFYGJBHQNCIXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O3S/c1-13(2)14(3,4)20-15(19-13)11-9-16-12(21-11)17-7-5-10(18)6-8-17/h9H,5-8H2,1-4H3.
What are the key properties of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one?
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one has a molecular weight of 308.21 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperidin-4-one is sourced from PubChem (CID 131439506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).