2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide

C22H27N5O3S — CID 10297090

IUPAC2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide
SMILESCCN(CC)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIInChI=1S/C22H27N5O3S/c1-3-26(4-2)17-8-6-16(7-9-17)14-21(28)23-22-19-15-18(10-11-20(19)24-25-22)27-12-5-13-31(27,29)30/h6-11,15H,3-5,12-14H2,1-2H3,(H2,23,24,25,28)
InChIKeyYFIUABKREHXFIM-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.13
Rot. Bonds7

About 2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide

2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide (PubChem CID 10297090) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide
PubChem CID10297090
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide
SMILESCCN(CC)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1
InChIInChI=1S/C22H27N5O3S/c1-3-26(4-2)17-8-6-16(7-9-17)14-21(28)23-22-19-15-18(10-11-20(19)24-25-22)27-12-5-13-31(27,29)30/h6-11,15H,3-5,12-14H2,1-2H3,(H2,23,24,25,28)
InChIKeyYFIUABKREHXFIM-UHFFFAOYSA-N
XLogP3.13
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide?
The IUPAC name of 2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide (CID 10297090) is 2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide is CCN(CC)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide?
The InChIKey is YFIUABKREHXFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-3-26(4-2)17-8-6-16(7-9-17)14-21(28)23-22-19-15-18(10-11-20(19)24-25-22)27-12-5-13-31(27,29)30/h6-11,15H,3-5,12-14H2,1-2H3,(H2,23,24,25,28).
What are the key properties of 2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide?
2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide has a molecular weight of 441.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide is sourced from PubChem (CID 10297090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).