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

C21H21N5O3S2 — CID 11525337

IUPAC2-[3-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESCCCNS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIInChI=1S/C21H21N5O3S2/c1-2-8-24-31(28,29)15-6-3-5-14(10-15)11-19(27)26-21-25-18(13-30-21)17-12-23-20-16(17)7-4-9-22-20/h3-7,9-10,12-13,24H,2,8,11H2,1H3,(H,22,23)(H,25,26,27)
InChIKeyHQJNOHCOHHDYFM-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.56
Rot. Bonds8

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

2-[3-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 11525337) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[3-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
PubChem CID11525337
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name2-[3-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESCCCNS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIInChI=1S/C21H21N5O3S2/c1-2-8-24-31(28,29)15-6-3-5-14(10-15)11-19(27)26-21-25-18(13-30-21)17-12-23-20-16(17)7-4-9-22-20/h3-7,9-10,12-13,24H,2,8,11H2,1H3,(H,22,23)(H,25,26,27)
InChIKeyHQJNOHCOHHDYFM-UHFFFAOYSA-N
XLogP3.56
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[3-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide (CID 11525337) is 2-[3-(propylsulfamoyl)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-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[3-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide is CCCNS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1.
What is the InChIKey of 2-[3-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is HQJNOHCOHHDYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-2-8-24-31(28,29)15-6-3-5-14(10-15)11-19(27)26-21-25-18(13-30-21)17-12-23-20-16(17)7-4-9-22-20/h3-7,9-10,12-13,24H,2,8,11H2,1H3,(H,22,23)(H,25,26,27).
What are the key properties of 2-[3-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
2-[3-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 455.57 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 11525337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).