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

C21H27BN2O5S — CID 170812348

IUPACbenzyl 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
SMILESCC1(C)OB(C(=Cc2nc(CO)cs2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C21H27BN2O5S/c1-20(2)21(3,4)29-22(28-20)16(10-18-24-17(12-25)14-30-18)11-23-19(26)27-13-15-8-6-5-7-9-15/h5-10,14,25H,11-13H2,1-4H3,(H,23,26)
InChIKeyIBOUWIXAZZLDGV-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.58
Rot. Bonds7

About 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

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 (PubChem CID 170812348) has the molecular formula C21H27BN2O5S and a molecular weight of 430.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID170812348
Molecular FormulaC21H27BN2O5S
Molecular Weight430.34 g/mol
Exact Mass430.17
IUPAC Namebenzyl 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
SMILESCC1(C)OB(C(=Cc2nc(CO)cs2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C21H27BN2O5S/c1-20(2)21(3,4)29-22(28-20)16(10-18-24-17(12-25)14-30-18)11-23-19(26)27-13-15-8-6-5-7-9-15/h5-10,14,25H,11-13H2,1-4H3,(H,23,26)
InChIKeyIBOUWIXAZZLDGV-UHFFFAOYSA-N
XLogP3.58
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[5-(hydroxymethyl)-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812624
4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylic acid
CID 170812428
benzyl N-[3-(6-formyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812626
benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813745
benzyl N-[3-(5-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812511
benzyl N-[3-[5-(methoxymethyl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812453
[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
benzyl N-[3-(2-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813706
ethyl 2-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
CID 170813247
benzyl N-[3-(6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812628
benzyl N-[3-(2-bromo-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813773
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trifluorophenyl)prop-2-enyl]carbamate
CID 170812658

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(C(=Cc2nc(CO)cs2)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is IBOUWIXAZZLDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BN2O5S/c1-20(2)21(3,4)29-22(28-20)16(10-18-24-17(12-25)14-30-18)11-23-19(26)27-13-15-8-6-5-7-9-15/h5-10,14,25H,11-13H2,1-4H3,(H,23,26).
What are the key properties of 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?
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 has a molecular weight of 430.34 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170812348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).