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

C21H17N3O3S — CID 4625326

IUPACN-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESCc1ccccc1OCc1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1
InChIInChI=1S/C21H17N3O3S/c1-14-5-2-3-6-17(14)26-13-19-23-20(24-27-19)15-8-10-16(11-9-15)22-21(25)18-7-4-12-28-18/h2-12H,13H2,1H3,(H,22,25)
InChIKeyHDUSRTWQSGEOFL-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.94
Rot. Bonds6

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

N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (PubChem CID 4625326) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
PubChem CID4625326
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESCc1ccccc1OCc1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1
InChIInChI=1S/C21H17N3O3S/c1-14-5-2-3-6-17(14)26-13-19-23-20(24-27-19)15-8-10-16(11-9-15)22-21(25)18-7-4-12-28-18/h2-12H,13H2,1H3,(H,22,25)
InChIKeyHDUSRTWQSGEOFL-UHFFFAOYSA-N
XLogP4.94
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.94
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-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (CID 4625326) is N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is Cc1ccccc1OCc1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1.
What is the InChIKey of N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is HDUSRTWQSGEOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-14-5-2-3-6-17(14)26-13-19-23-20(24-27-19)15-8-10-16(11-9-15)22-21(25)18-7-4-12-28-18/h2-12H,13H2,1H3,(H,22,25).
What are the key properties of N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 4.94, 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-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 4625326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).