[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol

C14H23BN2O3S — CID 170813977

IUPAC[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol
SMILESCNCC(=Cc1nc(CO)cs1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H23BN2O3S/c1-13(2)14(3,4)20-15(19-13)10(7-16-5)6-12-17-11(8-18)9-21-12/h6,9,16,18H,7-8H2,1-5H3
InChIKeyKCKMBGDLVFIHBF-UHFFFAOYSA-N
MW310.23 g/mol
LogP1.87
Rot. Bonds5

About [2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol

[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol (PubChem CID 170813977) has the molecular formula C14H23BN2O3S and a molecular weight of 310.23 g/mol. Its IUPAC name is [2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol
PubChem CID170813977
Molecular FormulaC14H23BN2O3S
Molecular Weight310.23 g/mol
Exact Mass310.15
IUPAC Name[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol
SMILESCNCC(=Cc1nc(CO)cs1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H23BN2O3S/c1-13(2)14(3,4)20-15(19-13)10(7-16-5)6-12-17-11(8-18)9-21-12/h6,9,16,18H,7-8H2,1-5H3
InChIKeyKCKMBGDLVFIHBF-UHFFFAOYSA-N
XLogP1.87
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812348
N-methyl-3-(5-methylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813866
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-2-carboxylate
CID 170814233
[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol
CID 170813908
3-(1,3-benzothiazol-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814627
N-[3-(4-formyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807460
6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine
CID 170814597
N-methyl-3-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813876
3-(5-bromopyrazin-2-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815372
3-(1H-imidazol-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813860
3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815378
3-(2,6-dimethylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814031

Frequently Asked Questions

What is the IUPAC name of [2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol (CID 170813977) is [2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol is CNCC(=Cc1nc(CO)cs1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol?
The InChIKey is KCKMBGDLVFIHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O3S/c1-13(2)14(3,4)20-15(19-13)10(7-16-5)6-12-17-11(8-18)9-21-12/h6,9,16,18H,7-8H2,1-5H3.
What are the key properties of [2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol?
[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol has a molecular weight of 310.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 170813977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).