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

C19H31BN2O4S — CID 170809068

IUPACtert-butyl N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1nc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)sc1C
InChIInChI=1S/C19H31BN2O4S/c1-12-13(2)27-15(22-12)10-14(11-21-16(23)24-17(3,4)5)20-25-18(6,7)19(8,9)26-20/h10H,11H2,1-9H3,(H,21,23)
InChIKeyCLFNQEXKGVHGNB-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.30
Rot. Bonds4

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

tert-butyl N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809068) has the molecular formula C19H31BN2O4S and a molecular weight of 394.35 g/mol. Its IUPAC name is tert-butyl N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809068
Molecular FormulaC19H31BN2O4S
Molecular Weight394.35 g/mol
Exact Mass394.21
IUPAC Nametert-butyl N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1nc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)sc1C
InChIInChI=1S/C19H31BN2O4S/c1-12-13(2)27-15(22-12)10-14(11-21-16(23)24-17(3,4)5)20-25-18(6,7)19(8,9)26-20/h10H,11H2,1-9H3,(H,21,23)
InChIKeyCLFNQEXKGVHGNB-UHFFFAOYSA-N
XLogP4.30
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809742
tert-butyl N-[3-(2,6-dimethyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809323
tert-butyl N-[3-(2,6-dimethyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809321
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enyl]carbamate
CID 170809423
tert-butyl N-[3-(6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809079
tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809143
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-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate
CID 170808978
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-(4-chloro-2,6-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809414
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4,5-dimethyl-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 tert-butyl N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809068) is tert-butyl N-[3-(4,5-dimethyl-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 tert-butyl N-[3-(4,5-dimethyl-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 tert-butyl N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cc1nc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)sc1C.
What is the InChIKey of tert-butyl N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is CLFNQEXKGVHGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN2O4S/c1-12-13(2)27-15(22-12)10-14(11-21-16(23)24-17(3,4)5)20-25-18(6,7)19(8,9)26-20/h10H,11H2,1-9H3,(H,21,23).
What are the key properties of tert-butyl N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(4,5-dimethyl-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 394.35 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4,5-dimethyl-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 170809068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).