N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C16H21BN2O3S — CID 163201371

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)NC3=NCCS3)cc2)OC1(C)C
InChIInChI=1S/C16H21BN2O3S/c1-15(2)16(3,4)22-17(21-15)12-7-5-11(6-8-12)13(20)19-14-18-9-10-23-14/h5-8H,9-10H2,1-4H3,(H,18,19,20)
InChIKeyGFYYHUAPFWYTIR-UHFFFAOYSA-N
MW332.23 g/mol
LogP1.82
Rot. Bonds2

About N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 163201371) has the molecular formula C16H21BN2O3S and a molecular weight of 332.23 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID163201371
Molecular FormulaC16H21BN2O3S
Molecular Weight332.23 g/mol
Exact Mass332.14
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)NC3=NCCS3)cc2)OC1(C)C
InChIInChI=1S/C16H21BN2O3S/c1-15(2)16(3,4)22-17(21-15)12-7-5-11(6-8-12)13(20)19-14-18-9-10-23-14/h5-8H,9-10H2,1-4H3,(H,18,19,20)
InChIKeyGFYYHUAPFWYTIR-UHFFFAOYSA-N
XLogP1.82
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(4,5-dihydro-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 4066059
N-(4,5-dihydro-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 2110722
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 70351953
N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71222764
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
CID 51106672
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylfuran-3-carboxamide
CID 4063650
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 91759187

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 163201371) is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2ccc(C(=O)NC3=NCCS3)cc2)OC1(C)C.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is GFYYHUAPFWYTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O3S/c1-15(2)16(3,4)22-17(21-15)12-7-5-11(6-8-12)13(20)19-14-18-9-10-23-14/h5-8H,9-10H2,1-4H3,(H,18,19,20).
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 332.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 163201371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).