N-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide

C20H14ClN3O3S — CID 1291552

IUPACN-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1
InChIInChI=1S/C20H14ClN3O3S/c1-26-16-9-6-13(21)11-15(16)20-23-18(24-27-20)12-4-7-14(8-5-12)22-19(25)17-3-2-10-28-17/h2-11H,1H3,(H,22,25)
InChIKeyWEHAXAPONKAUAO-UHFFFAOYSA-N
MW411.87 g/mol
LogP5.38
Rot. Bonds5

About N-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide

N-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (PubChem CID 1291552) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is N-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
PubChem CID1291552
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC NameN-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1
InChIInChI=1S/C20H14ClN3O3S/c1-26-16-9-6-13(21)11-15(16)20-23-18(24-27-20)12-4-7-14(8-5-12)22-19(25)17-3-2-10-28-17/h2-11H,1H3,(H,22,25)
InChIKeyWEHAXAPONKAUAO-UHFFFAOYSA-N
XLogP5.38
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.87
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (CID 1291552) is N-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1.
What is the InChIKey of N-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is WEHAXAPONKAUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-26-16-9-6-13(21)11-15(16)20-23-18(24-27-20)12-4-7-14(8-5-12)22-19(25)17-3-2-10-28-17/h2-11H,1H3,(H,22,25).
What are the key properties of N-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 411.87 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1291552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).