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

C17H29BN2O4S — CID 123676441

IUPACtert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
SMILESCCCN(C(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C17H29BN2O4S/c1-9-10-20(14(21)22-15(2,3)4)13-19-11-12(25-13)18-23-16(5,6)17(7,8)24-18/h11H,9-10H2,1-8H3
InChIKeyYRKVXQUSVGEDDD-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.59
Rot. Bonds4

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

tert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate (PubChem CID 123676441) has the molecular formula C17H29BN2O4S and a molecular weight of 368.31 g/mol. Its IUPAC name is tert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
PubChem CID123676441
Molecular FormulaC17H29BN2O4S
Molecular Weight368.31 g/mol
Exact Mass368.19
IUPAC Nametert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
SMILESCCCN(C(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C17H29BN2O4S/c1-9-10-20(14(21)22-15(2,3)4)13-19-11-12(25-13)18-23-16(5,6)17(7,8)24-18/h11H,9-10H2,1-8H3
InChIKeyYRKVXQUSVGEDDD-UHFFFAOYSA-N
XLogP3.59
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate (CID 123676441) is tert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate is CCCN(C(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of tert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is YRKVXQUSVGEDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BN2O4S/c1-9-10-20(14(21)22-15(2,3)4)13-19-11-12(25-13)18-23-16(5,6)17(7,8)24-18/h11H,9-10H2,1-8H3.
What are the key properties of tert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 368.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-propyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 123676441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).