1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

C20H24ClN5O5S2 — CID 90449579

IUPAC1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Nc1ncc(Cl)s1
InChIInChI=1S/C20H24ClN5O5S2/c1-13(27)25-7-5-20(11-25)12-26(19(28)24-18-22-10-17(21)32-18)16-4-3-14(9-15(16)20)33(29,30)23-6-8-31-2/h3-4,9-10,23H,5-8,11-12H2,1-2H3,(H,22,24,28)
InChIKeyBGBAFCIKKPRXHF-UHFFFAOYSA-N
MW514.03 g/mol
LogP2.26
Rot. Bonds6

About 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449579) has the molecular formula C20H24ClN5O5S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449579
Molecular FormulaC20H24ClN5O5S2
Molecular Weight514.03 g/mol
Exact Mass513.09
IUPAC Name1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Nc1ncc(Cl)s1
InChIInChI=1S/C20H24ClN5O5S2/c1-13(27)25-7-5-20(11-25)12-26(19(28)24-18-22-10-17(21)32-18)16-4-3-14(9-15(16)20)33(29,30)23-6-8-31-2/h3-4,9-10,23H,5-8,11-12H2,1-2H3,(H,22,24,28)
InChIKeyBGBAFCIKKPRXHF-UHFFFAOYSA-N
XLogP2.26
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449579) is 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is COCCNS(=O)(=O)c1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Nc1ncc(Cl)s1.
What is the InChIKey of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is BGBAFCIKKPRXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O5S2/c1-13(27)25-7-5-20(11-25)12-26(19(28)24-18-22-10-17(21)32-18)16-4-3-14(9-15(16)20)33(29,30)23-6-8-31-2/h3-4,9-10,23H,5-8,11-12H2,1-2H3,(H,22,24,28).
What are the key properties of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 514.03 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).