4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline

C22H26N4O4S — CID 78793301

IUPAC4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline
SMILESCCOc1ccc(NCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H26N4O4S/c1-2-29-19-12-11-18(15-20(19)31(27,28)26-13-7-4-8-14-26)23-16-21-24-25-22(30-21)17-9-5-3-6-10-17/h3,5-6,9-12,15,23H,2,4,7-8,13-14,16H2,1H3
InChIKeyUFBAAGXWTJBSNW-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.92
Rot. Bonds8

About 4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline

4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline (PubChem CID 78793301) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound Name4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline
PubChem CID78793301
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline
SMILESCCOc1ccc(NCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H26N4O4S/c1-2-29-19-12-11-18(15-20(19)31(27,28)26-13-7-4-8-14-26)23-16-21-24-25-22(30-21)17-9-5-3-6-10-17/h3,5-6,9-12,15,23H,2,4,7-8,13-14,16H2,1H3
InChIKeyUFBAAGXWTJBSNW-UHFFFAOYSA-N
XLogP3.92
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 31009975
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 16599722
4-ethoxy-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-piperidin-1-ylsulfonylaniline
CID 78817001
3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870590
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-5-phenyl-1H-pyrazole-4-carboxamide
CID 55517655
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenylbenzamide
CID 31527170
4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline
CID 86901842
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 46823541
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-1-phenylpyrazole-3-carboxamide
CID 39932948
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 46823616
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline
CID 112796538
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 26189226

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline?
The IUPAC name of 4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline (CID 78793301) is 4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for 4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline?
The canonical SMILES for 4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline is CCOc1ccc(NCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline?
The InChIKey is UFBAAGXWTJBSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-2-29-19-12-11-18(15-20(19)31(27,28)26-13-7-4-8-14-26)23-16-21-24-25-22(30-21)17-9-5-3-6-10-17/h3,5-6,9-12,15,23H,2,4,7-8,13-14,16H2,1H3.
What are the key properties of 4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline?
4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline has a molecular weight of 442.54 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 78793301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).