3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

C22H22N4O3S2 — CID 3000053

IUPAC3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESCN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)sc2C1
InChIInChI=1S/C22H22N4O3S2/c1-25-11-10-18-20(14-25)30-22(23-18)24-21(27)16-6-4-7-17(13-16)31(28,29)26-12-9-15-5-2-3-8-19(15)26/h2-8,13H,9-12,14H2,1H3,(H,23,24,27)
InChIKeyAGBDRWDEUKRKPI-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.13
Rot. Bonds4

About 3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (PubChem CID 3000053) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
PubChem CID3000053
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESCN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)sc2C1
InChIInChI=1S/C22H22N4O3S2/c1-25-11-10-18-20(14-25)30-22(23-18)24-21(27)16-6-4-7-17(13-16)31(28,29)26-12-9-15-5-2-3-8-19(15)26/h2-8,13H,9-12,14H2,1H3,(H,23,24,27)
InChIKeyAGBDRWDEUKRKPI-UHFFFAOYSA-N
XLogP3.13
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The IUPAC name of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (CID 3000053) is 3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.
What is the SMILES notation for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The canonical SMILES for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is CN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)sc2C1.
What is the InChIKey of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The InChIKey is AGBDRWDEUKRKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-25-11-10-18-20(14-25)30-22(23-18)24-21(27)16-6-4-7-17(13-16)31(28,29)26-12-9-15-5-2-3-8-19(15)26/h2-8,13H,9-12,14H2,1H3,(H,23,24,27).
What are the key properties of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide has a molecular weight of 454.58 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 3000053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).