4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole

C21H20N4O2S3 — CID 17394468

IUPAC4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
SMILESCc1nn(Cc2csc(-c3ccsc3)n2)c(C)c1S(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C21H20N4O2S3/c1-14-20(30(26,27)25-9-7-16-5-3-4-6-19(16)25)15(2)24(23-14)11-18-13-29-21(22-18)17-8-10-28-12-17/h3-6,8,10,12-13H,7,9,11H2,1-2H3
InChIKeyLZVDNNBXMKMYIL-UHFFFAOYSA-N
MW456.62 g/mol
LogP4.48
Rot. Bonds5

About 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole

4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole (PubChem CID 17394468) has the molecular formula C21H20N4O2S3 and a molecular weight of 456.62 g/mol. Its IUPAC name is 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
PubChem CID17394468
Molecular FormulaC21H20N4O2S3
Molecular Weight456.62 g/mol
Exact Mass456.07
IUPAC Name4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
SMILESCc1nn(Cc2csc(-c3ccsc3)n2)c(C)c1S(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C21H20N4O2S3/c1-14-20(30(26,27)25-9-7-16-5-3-4-6-19(16)25)15(2)24(23-14)11-18-13-29-21(22-18)17-8-10-28-12-17/h3-6,8,10,12-13H,7,9,11H2,1-2H3
InChIKeyLZVDNNBXMKMYIL-UHFFFAOYSA-N
XLogP4.48
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The IUPAC name of 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole (CID 17394468) is 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The canonical SMILES for 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole is Cc1nn(Cc2csc(-c3ccsc3)n2)c(C)c1S(=O)(=O)N1CCc2ccccc21.
What is the InChIKey of 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The InChIKey is LZVDNNBXMKMYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S3/c1-14-20(30(26,27)25-9-7-16-5-3-4-6-19(16)25)15(2)24(23-14)11-18-13-29-21(22-18)17-8-10-28-12-17/h3-6,8,10,12-13H,7,9,11H2,1-2H3.
What are the key properties of 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole has a molecular weight of 456.62 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole is sourced from PubChem (CID 17394468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).