tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate

C17H28BN3O4S — CID 170807149

IUPACtert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C=C(CN)B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C17H28BN3O4S/c1-15(2,3)23-14(22)21-13-20-10-12(26-13)8-11(9-19)18-24-16(4,5)17(6,7)25-18/h8,10H,9,19H2,1-7H3,(H,20,21,22)
InChIKeyTVZBLXBOGVCPOB-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 170807149) has the molecular formula C17H28BN3O4S and a molecular weight of 381.31 g/mol. Its IUPAC name is tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate
PubChem CID170807149
Molecular FormulaC17H28BN3O4S
Molecular Weight381.31 g/mol
Exact Mass381.19
IUPAC Nametert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C=C(CN)B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C17H28BN3O4S/c1-15(2,3)23-14(22)21-13-20-10-12(26-13)8-11(9-19)18-24-16(4,5)17(6,7)25-18/h8,10H,9,19H2,1-7H3,(H,20,21,22)
InChIKeyTVZBLXBOGVCPOB-UHFFFAOYSA-N
XLogP3.46
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.46
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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813665
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid
CID 170809569
tert-butyl N-[3-(5-hydroxypyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809051
tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809676
tert-butyl N-[3-(2-fluoropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809029
tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809200
tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170808990
methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
CID 170806406
tert-butyl N-[3-(4-amino-6-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809224
tert-butyl N-[3-(6-amino-5-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809223
tert-butyl N-[3-(5-formylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809018
tert-butyl N-[3-(3-amino-5-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809233

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate (CID 170807149) is tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C=C(CN)B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is TVZBLXBOGVCPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BN3O4S/c1-15(2,3)23-14(22)21-13-20-10-12(26-13)8-11(9-19)18-24-16(4,5)17(6,7)25-18/h8,10H,9,19H2,1-7H3,(H,20,21,22).
What are the key properties of tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 381.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 170807149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).