2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium

C19H23N2S+ — CID 159303631

IUPAC2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium
SMILES[2H]C(C)(C)c1nc2c(ccc(-c3cc(C)cc(C)c3C)[n+]2C)s1
InChIInChI=1S/C19H23N2S/c1-11(2)19-20-18-17(22-19)8-7-16(21(18)6)15-10-12(3)9-13(4)14(15)5/h7-11H,1-6H3/q+1/i11D
InChIKeyMIJWQBWYNCVHKX-WORMITQPSA-N
MW312.48 g/mol
LogP4.84
Rot. Bonds2

About 2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium

2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium (PubChem CID 159303631) has the molecular formula C19H23N2S+ and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium.

Molecular Properties

Compound Name2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium
PubChem CID159303631
Molecular FormulaC19H23N2S+
Molecular Weight312.48 g/mol
Exact Mass312.16
IUPAC Name2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium
SMILES[2H]C(C)(C)c1nc2c(ccc(-c3cc(C)cc(C)c3C)[n+]2C)s1
InChIInChI=1S/C19H23N2S/c1-11(2)19-20-18-17(22-19)8-7-16(21(18)6)15-10-12(3)9-13(4)14(15)5/h7-11H,1-6H3/q+1/i11D
InChIKeyMIJWQBWYNCVHKX-WORMITQPSA-N
XLogP4.84
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-propan-2-yl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium
CID 123162268
2,4-dimethyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium
CID 123262871
5-methyl-2-propan-2-yl-6-(2,3,5-trimethylphenyl)-[1,3]thiazolo[5,4-c]pyridin-5-ium
CID 123988664
4-methyl-2-propan-2-yl-5-(2,3,5-trimethylphenyl)-[1,3]oxazolo[5,4-b]pyridin-4-ium
CID 123931201
6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501250
2-ethyl-4-methyl-1-phenyl-5-(2,3,5-trimethylphenyl)imidazo[4,5-b]pyridin-4-ium
CID 123964465
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium
CID 159255688
1,2,4-trimethyl-6-(2,3,5-trimethylphenyl)pyridin-1-ium
CID 164797263
1-methyl-7-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)pyrido[2,3-b]pyrazin-1-ium
CID 123976540
1-methyl-7-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)-1,8-naphthyridin-1-ium;1-methyl-7-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)pyrido[2,3-b]pyrazin-1-ium;1-methyl-7-propan-2-yl-2-(2,3,5-trimethylphenyl)-1,8-naphthyridin-1-ium;1-methyl-7-propan-2-yl-2-(2,3,5-trimethylphenyl)pyrido[2,3-b]pyrazin-1-ium
CID 159004040
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 161299419
6,7-dimethyl-2-propan-2-yl-5-(2,3,5-trimethylphenyl)-1,6-naphthyridin-6-ium
CID 161413854

Frequently Asked Questions

What is the IUPAC name of 2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium?
The IUPAC name of 2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium (CID 159303631) is 2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium.
What is the SMILES notation for 2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium?
The canonical SMILES for 2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium is [2H]C(C)(C)c1nc2c(ccc(-c3cc(C)cc(C)c3C)[n+]2C)s1.
What is the InChIKey of 2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium?
The InChIKey is MIJWQBWYNCVHKX-WORMITQPSA-N. The full InChI is InChI=1S/C19H23N2S/c1-11(2)19-20-18-17(22-19)8-7-16(21(18)6)15-10-12(3)9-13(4)14(15)5/h7-11H,1-6H3/q+1/i11D.
What are the key properties of 2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium?
2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium has a molecular weight of 312.48 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-deuteriopropan-2-yl)-4-methyl-5-(2,3,5-trimethylphenyl)-[1,3]thiazolo[4,5-b]pyridin-4-ium is sourced from PubChem (CID 159303631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).