3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole

C19H21N5O2S — CID 121293113

IUPAC3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(-c2c(C)nn(C)c2C)c2nc(S(C)=O)[nH]c2c1
InChIInChI=1S/C19H21N5O2S/c1-9-16(11(3)24(5)22-9)14-7-13(17-10(2)23-26-12(17)4)8-15-18(14)21-19(20-15)27(6)25/h7-8H,1-6H3,(H,20,21)
InChIKeyZCWMJTWEOMBMJT-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.59
Rot. Bonds3

About 3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole

3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole (PubChem CID 121293113) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole
PubChem CID121293113
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(-c2c(C)nn(C)c2C)c2nc(S(C)=O)[nH]c2c1
InChIInChI=1S/C19H21N5O2S/c1-9-16(11(3)24(5)22-9)14-7-13(17-10(2)23-26-12(17)4)8-15-18(14)21-19(20-15)27(6)25/h7-8H,1-6H3,(H,20,21)
InChIKeyZCWMJTWEOMBMJT-UHFFFAOYSA-N
XLogP3.59
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole
CID 121293010
3,5-dimethyl-4-[6-(1,3,5-trimethylpyrazol-4-yl)-1H-benzimidazol-4-yl]-1,2-oxazole
CID 121293088
4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-1H-benzimidazol-2-amine
CID 121293110
4-[7-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane
CID 159241514
3,5-dimethyl-4-[2-methylsulfanyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;(2-hydrazinylidenehydrazinyl)-oxo-sulfidoazanium;molecular hydrogen;nonadeca-1,3,5,7,9,11,13,15,17-nonayne
CID 159844032
4-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]morpholine
CID 121292971
3,5-dimethyl-4-[2-methyl-7-(3-methyl-1,2-thiazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;methane
CID 159721268
1-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]piperidin-4-amine
CID 121441424
N-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylsulfanyl-1H-benzimidazole-4-sulfonamide;N-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylsulfinyl-1H-benzimidazole-4-sulfonamide;N-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylsulfonyl-1H-benzimidazole-4-sulfonamide
CID 158881495
[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine
CID 118941261
4-[7-(2-ethoxy-3-pyridinyl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane
CID 158037863
4-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-2-oxo-1H-benzimidazol-4-yl]-3,5-dimethylpyrazol-1-yl]butanamide
CID 171638152

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole (CID 121293113) is 3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole is Cc1noc(C)c1-c1cc(-c2c(C)nn(C)c2C)c2nc(S(C)=O)[nH]c2c1.
What is the InChIKey of 3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole?
The InChIKey is ZCWMJTWEOMBMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-9-16(11(3)24(5)22-9)14-7-13(17-10(2)23-26-12(17)4)8-15-18(14)21-19(20-15)27(6)25/h7-8H,1-6H3,(H,20,21).
What are the key properties of 3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole?
3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole has a molecular weight of 383.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-methylsulfinyl-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 121293113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).