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

C20H14ClN3O3S — CID 4625325

IUPACN-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2noc(COc3ccccc3Cl)n2)cc1)c1cccs1
InChIInChI=1S/C20H14ClN3O3S/c21-15-4-1-2-5-16(15)26-12-18-23-19(24-27-18)13-7-9-14(10-8-13)22-20(25)17-6-3-11-28-17/h1-11H,12H2,(H,22,25)
InChIKeySFNFKEJKHGUSFT-UHFFFAOYSA-N
MW411.87 g/mol
LogP5.28
Rot. Bonds6

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

N-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (PubChem CID 4625325) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is N-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
PubChem CID4625325
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC NameN-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2noc(COc3ccccc3Cl)n2)cc1)c1cccs1
InChIInChI=1S/C20H14ClN3O3S/c21-15-4-1-2-5-16(15)26-12-18-23-19(24-27-18)13-7-9-14(10-8-13)22-20(25)17-6-3-11-28-17/h1-11H,12H2,(H,22,25)
InChIKeySFNFKEJKHGUSFT-UHFFFAOYSA-N
XLogP5.28
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.87
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (CID 4625325) is N-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(-c2noc(COc3ccccc3Cl)n2)cc1)c1cccs1.
What is the InChIKey of N-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is SFNFKEJKHGUSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c21-15-4-1-2-5-16(15)26-12-18-23-19(24-27-18)13-7-9-14(10-8-13)22-20(25)17-6-3-11-28-17/h1-11H,12H2,(H,22,25).
What are the key properties of N-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 411.87 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 4625325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).