3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide

C16H16ClN5O4S — CID 5300724

IUPAC3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H16ClN5O4S/c17-12-2-4-13(5-3-12)27(24,25)10-14-20-16(26-21-14)15(23)19-6-1-8-22-9-7-18-11-22/h2-5,7,9,11H,1,6,8,10H2,(H,19,23)
InChIKeyJVOZLGNNXIQZAI-UHFFFAOYSA-N
MW409.86 g/mol
LogP1.71
Rot. Bonds8

About 3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide

3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5300724) has the molecular formula C16H16ClN5O4S and a molecular weight of 409.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5300724
Molecular FormulaC16H16ClN5O4S
Molecular Weight409.86 g/mol
Exact Mass409.06
IUPAC Name3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H16ClN5O4S/c17-12-2-4-13(5-3-12)27(24,25)10-14-20-16(26-21-14)15(23)19-6-1-8-22-9-7-18-11-22/h2-5,7,9,11H,1,6,8,10H2,(H,19,23)
InChIKeyJVOZLGNNXIQZAI-UHFFFAOYSA-N
XLogP1.71
TPSA119.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide
CID 22579394
N-(3-imidazol-1-ylpropyl)-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5300456
2-[(4-chlorophenyl)methylsulfonyl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 17225113
3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
CID 39035223
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16764616
3-(benzenesulfonylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 55771311
3-(benzenesulfonylmethyl)-N-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5299617
5-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 6619178
6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide
CID 56730183
3-(benzenesulfonylmethyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 22579368
3-chloro-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 66463625

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide (CID 5300724) is 3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCCCn1ccnc1)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is JVOZLGNNXIQZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O4S/c17-12-2-4-13(5-3-12)27(24,25)10-14-20-16(26-21-14)15(23)19-6-1-8-22-9-7-18-11-22/h2-5,7,9,11H,1,6,8,10H2,(H,19,23).
What are the key properties of 3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 409.86 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5300724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).