4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

C22H25N7O4S — CID 46098723

IUPAC4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
InChIInChI=1S/C22H25N7O4S/c1-15-20(16(2)33-26-15)34(30,31)28-10-4-9-27(11-12-28)21-19(13-23-22-24-14-25-29(21)22)17-5-7-18(32-3)8-6-17/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyNVMSUTUPJMVGKO-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.31
Rot. Bonds5

About 4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 46098723) has the molecular formula C22H25N7O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
PubChem CID46098723
Molecular FormulaC22H25N7O4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
InChIInChI=1S/C22H25N7O4S/c1-15-20(16(2)33-26-15)34(30,31)28-10-4-9-27(11-12-28)21-19(13-23-22-24-14-25-29(21)22)17-5-7-18(32-3)8-6-17/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyNVMSUTUPJMVGKO-UHFFFAOYSA-N
XLogP2.31
TPSA118.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098701
2-[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 24720159
7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098773
7-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098728
6-(3,4-dimethoxyphenyl)-7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098692
4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 46098862
3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 75461716
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 17478178
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 3828999
6-(4-methoxyphenyl)-7-[4-(1-phenylethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097569
ethyl 1-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
CID 46097541
3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 133481686

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 46098723) is 4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is COc1ccc(-c2cnc3ncnn3c2N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1.
What is the InChIKey of 4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is NVMSUTUPJMVGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4S/c1-15-20(16(2)33-26-15)34(30,31)28-10-4-9-27(11-12-28)21-19(13-23-22-24-14-25-29(21)22)17-5-7-18(32-3)8-6-17/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of 4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 483.55 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 46098723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).