[2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid

C19H22BN3O4S — CID 71132008

IUPAC[2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid
SMILESCc1nc(C)c(-c2ccc3cc(B(O)O)c(NC(=O)OC(C)(C)C)cc3n2)s1
InChIInChI=1S/C19H22BN3O4S/c1-10-17(28-11(2)21-10)14-7-6-12-8-13(20(25)26)16(9-15(12)22-14)23-18(24)27-19(3,4)5/h6-9,25-26H,1-5H3,(H,23,24)
InChIKeyBEDHPNBEHQLPJX-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.00
Rot. Bonds3

About [2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid

[2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid (PubChem CID 71132008) has the molecular formula C19H22BN3O4S and a molecular weight of 399.28 g/mol. Its IUPAC name is [2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid.

Molecular Properties

Compound Name[2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid
PubChem CID71132008
Molecular FormulaC19H22BN3O4S
Molecular Weight399.28 g/mol
Exact Mass399.14
IUPAC Name[2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid
SMILESCc1nc(C)c(-c2ccc3cc(B(O)O)c(NC(=O)OC(C)(C)C)cc3n2)s1
InChIInChI=1S/C19H22BN3O4S/c1-10-17(28-11(2)21-10)14-7-6-12-8-13(20(25)26)16(9-15(12)22-14)23-18(24)27-19(3,4)5/h6-9,25-26H,1-5H3,(H,23,24)
InChIKeyBEDHPNBEHQLPJX-UHFFFAOYSA-N
XLogP3.00
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid
CID 170991937
tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 58001986
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
tert-butyl N-(6-amino-2-methyl-3-pyridinyl)carbamate
CID 82342800
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(3,6-dimethylpyridazin-4-yl)carbamate
CID 130934096
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate
CID 71755375
tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
CID 22048539
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid?
The IUPAC name of [2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid (CID 71132008) is [2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid.
What is the SMILES notation for [2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid?
The canonical SMILES for [2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid is Cc1nc(C)c(-c2ccc3cc(B(O)O)c(NC(=O)OC(C)(C)C)cc3n2)s1.
What is the InChIKey of [2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid?
The InChIKey is BEDHPNBEHQLPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O4S/c1-10-17(28-11(2)21-10)14-7-6-12-8-13(20(25)26)16(9-15(12)22-14)23-18(24)27-19(3,4)5/h6-9,25-26H,1-5H3,(H,23,24).
What are the key properties of [2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid?
[2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid has a molecular weight of 399.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-6-yl]boronic acid is sourced from PubChem (CID 71132008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).