2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C22H22N6O4S2 — CID 59503740

IUPAC2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2=O
InChIInChI=1S/C22H22N6O4S2/c1-34(31,32)15-2-3-16-14(10-15)12-28(21(16)30)22-26-18(13-33-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
InChIKeyXSYDZZDOCZQBNR-UHFFFAOYSA-N
MW498.59 g/mol
LogP1.76
Rot. Bonds5

About 2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59503740) has the molecular formula C22H22N6O4S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59503740
Molecular FormulaC22H22N6O4S2
Molecular Weight498.59 g/mol
Exact Mass498.11
IUPAC Name2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2=O
InChIInChI=1S/C22H22N6O4S2/c1-34(31,32)15-2-3-16-14(10-15)12-28(21(16)30)22-26-18(13-33-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
InChIKeyXSYDZZDOCZQBNR-UHFFFAOYSA-N
XLogP1.76
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(indolin-1-ylsulfonyl)-N-(4-(pyridin-2-yl)thiazol-2-yl)benzamide
CID 4159447
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-(4-methylthiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280250
2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24952336
2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 59332168
4-((3-methylpiperidin-1-yl)sulfonyl)-N-(4-(pyridin-2-yl)thiazol-2-yl)benzamide
CID 5078395
N-[3-(dimethylamino)propyl]-5-isopentyl-2-[[4-(isoquinoline-3-carbonylamino)-1-methyl-pyrrole-2-carbonyl]amino]thiazole-4-carboxamide
CID 23729901
(2-Methyl-5-(2-(pyridin-2-ylamino)thiazol-5-ylthio)phenyl)(4-(methylsulfonyl)piperazin-1-yl)methanone
CID 44446936
3-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 70789473
2-methyl-5-morpholin-4-ylsulfonyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4853614
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 56600750
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 56600953
5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 56601543

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59503740) is 2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is CS(=O)(=O)c1ccc2c(c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2=O.
What is the InChIKey of 2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XSYDZZDOCZQBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S2/c1-34(31,32)15-2-3-16-14(10-15)12-28(21(16)30)22-26-18(13-33-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29).
What are the key properties of 2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59503740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).