N-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C22H26N4O4S2 — CID 54205300

IUPACN-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NCC2CC3C=CC2C3)cc1
InChIInChI=1S/C22H26N4O4S2/c1-14-20(31-13-25-14)21(27)23-9-8-15-3-6-19(7-4-15)32(29,30)26-22(28)24-12-18-11-16-2-5-17(18)10-16/h2-7,13,16-18H,8-12H2,1H3,(H,23,27)(H2,24,26,28)
InChIKeyPSBXMXAGRJQSDU-UHFFFAOYSA-N
MW474.61 g/mol
LogP2.62
Rot. Bonds8

About N-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 54205300) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID54205300
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC NameN-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NCC2CC3C=CC2C3)cc1
InChIInChI=1S/C22H26N4O4S2/c1-14-20(31-13-25-14)21(27)23-9-8-15-3-6-19(7-4-15)32(29,30)26-22(28)24-12-18-11-16-2-5-17(18)10-16/h2-7,13,16-18H,8-12H2,1H3,(H,23,27)(H2,24,26,28)
InChIKeyPSBXMXAGRJQSDU-UHFFFAOYSA-N
XLogP2.62
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 54205300) is N-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NCC2CC3C=CC2C3)cc1.
What is the InChIKey of N-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is PSBXMXAGRJQSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-14-20(31-13-25-14)21(27)23-9-8-15-3-6-19(7-4-15)32(29,30)26-22(28)24-12-18-11-16-2-5-17(18)10-16/h2-7,13,16-18H,8-12H2,1H3,(H,23,27)(H2,24,26,28).
What are the key properties of N-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoylsulfamoyl)phenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 54205300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).