2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide

C21H21N5O4S2 — CID 11605242

IUPAC2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESCOCCNS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIInChI=1S/C21H21N5O4S2/c1-30-9-8-24-32(28,29)15-5-2-4-14(10-15)11-19(27)26-21-25-18(13-31-21)17-12-23-20-16(17)6-3-7-22-20/h2-7,10,12-13,24H,8-9,11H2,1H3,(H,22,23)(H,25,26,27)
InChIKeyDGJSRAOJSKSQBJ-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.79
Rot. Bonds9

About 2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide

2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 11605242) has the molecular formula C21H21N5O4S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
PubChem CID11605242
Molecular FormulaC21H21N5O4S2
Molecular Weight471.56 g/mol
Exact Mass471.10
IUPAC Name2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESCOCCNS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIInChI=1S/C21H21N5O4S2/c1-30-9-8-24-32(28,29)15-5-2-4-14(10-15)11-19(27)26-21-25-18(13-31-21)17-12-23-20-16(17)6-3-7-22-20/h2-7,10,12-13,24H,8-9,11H2,1H3,(H,22,23)(H,25,26,27)
InChIKeyDGJSRAOJSKSQBJ-UHFFFAOYSA-N
XLogP2.79
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 57421983
2-[3-(methanesulfonamido)phenyl]-N-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]acetamide
CID 11704626
N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 11531053
3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide
CID 119324497
N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 11552085
2-(3-methoxyphenyl)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]acetamide
CID 24831672
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 8839526
2-(4-fluorophenyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 51535850
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 7915494
N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]acetamide
CID 11569735
2-(3-methoxyphenyl)-N-[4-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-2-yl]acetamide
CID 24829572
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-(3-pyridin-2-yloxyphenoxy)acetamide
CID 31950079

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide (CID 11605242) is 2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide is COCCNS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1.
What is the InChIKey of 2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is DGJSRAOJSKSQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S2/c1-30-9-8-24-32(28,29)15-5-2-4-14(10-15)11-19(27)26-21-25-18(13-31-21)17-12-23-20-16(17)6-3-7-22-20/h2-7,10,12-13,24H,8-9,11H2,1H3,(H,22,23)(H,25,26,27).
What are the key properties of 2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 471.56 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 11605242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).