[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H15N5O4S — CID 166182056

IUPAC[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCc1nc2ncnn2c(C)c1C(=O)OCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H15N5O4S/c1-10-16(11(2)24-19(22-10)20-8-21-24)18(25)26-6-13-7-29-17(23-13)12-3-4-14-15(5-12)28-9-27-14/h3-5,7-8H,6,9H2,1-2H3
InChIKeyBPJRBKYKDNSYKA-UHFFFAOYSA-N
MW409.43 g/mol
LogP2.95
Rot. Bonds4

About [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 166182056) has the molecular formula C19H15N5O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID166182056
Molecular FormulaC19H15N5O4S
Molecular Weight409.43 g/mol
Exact Mass409.08
IUPAC Name[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCc1nc2ncnn2c(C)c1C(=O)OCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H15N5O4S/c1-10-16(11(2)24-19(22-10)20-8-21-24)18(25)26-6-13-7-29-17(23-13)12-3-4-14-15(5-12)28-9-27-14/h3-5,7-8H,6,9H2,1-2H3
InChIKeyBPJRBKYKDNSYKA-UHFFFAOYSA-N
XLogP2.95
TPSA100.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556797
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192264
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 55818214
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235380
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235569
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818493
1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylpropan-2-ol
CID 119128590
4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
CID 154741223
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7550414

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 166182056) is [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is Cc1nc2ncnn2c(C)c1C(=O)OCc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is BPJRBKYKDNSYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4S/c1-10-16(11(2)24-19(22-10)20-8-21-24)18(25)26-6-13-7-29-17(23-13)12-3-4-14-15(5-12)28-9-27-14/h3-5,7-8H,6,9H2,1-2H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 409.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 166182056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).