N-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide

C22H22N4O4S — CID 91949760

IUPACN-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(CCCNC(=O)c2cc(-c3ccc(S(C)(=O)=O)cc3)on2)c2ccccc12
InChIInChI=1S/C22H22N4O4S/c1-15-18-6-3-4-7-20(18)26(24-15)13-5-12-23-22(27)19-14-21(30-25-19)16-8-10-17(11-9-16)31(2,28)29/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,27)
InChIKeyARPDQAAEYVSZKV-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.22
Rot. Bonds7

About N-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide

N-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 91949760) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide
PubChem CID91949760
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(CCCNC(=O)c2cc(-c3ccc(S(C)(=O)=O)cc3)on2)c2ccccc12
InChIInChI=1S/C22H22N4O4S/c1-15-18-6-3-4-7-20(18)26(24-15)13-5-12-23-22(27)19-14-21(30-25-19)16-8-10-17(11-9-16)31(2,28)29/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,27)
InChIKeyARPDQAAEYVSZKV-UHFFFAOYSA-N
XLogP3.22
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-indazol-1-ylpropyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 121367715
5-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1,2-oxazole-3-carboxamide
CID 19295789
5-(4-fluorophenyl)-N-[3-(5-methylpyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
CID 19327900
N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 118906505
N-[3-[4-(methanesulfonamido)phenyl]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 110619652
3-methyl-5-(4-methylsulfonylphenyl)-1,2-oxazole
CID 116868966
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 31883285
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 70777871
N-[3-(benzimidazol-1-yl)propyl]-5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 91949588
5-(4-bromophenyl)-N-butyl-1,2-oxazole-3-carboxamide
CID 22427396
5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 171691982
N-[2-(dimethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 44602317

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide (CID 91949760) is N-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide is Cc1nn(CCCNC(=O)c2cc(-c3ccc(S(C)(=O)=O)cc3)on2)c2ccccc12.
What is the InChIKey of N-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is ARPDQAAEYVSZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-15-18-6-3-4-7-20(18)26(24-15)13-5-12-23-22(27)19-14-21(30-25-19)16-8-10-17(11-9-16)31(2,28)29/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,27).
What are the key properties of N-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide?
N-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylindazol-1-yl)propyl]-5-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 91949760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).