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

C21H16ClN3O3S — CID 4625324

IUPACN-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESCc1cc(OCc2nc(-c3ccc(NC(=O)c4cccs4)cc3)no2)ccc1Cl
InChIInChI=1S/C21H16ClN3O3S/c1-13-11-16(8-9-17(13)22)27-12-19-24-20(25-28-19)14-4-6-15(7-5-14)23-21(26)18-3-2-10-29-18/h2-11H,12H2,1H3,(H,23,26)
InChIKeyCFVCUXLSRHBSJY-UHFFFAOYSA-N
MW425.90 g/mol
LogP5.59
Rot. Bonds6

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

N-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (PubChem CID 4625324) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is N-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
PubChem CID4625324
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC NameN-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESCc1cc(OCc2nc(-c3ccc(NC(=O)c4cccs4)cc3)no2)ccc1Cl
InChIInChI=1S/C21H16ClN3O3S/c1-13-11-16(8-9-17(13)22)27-12-19-24-20(25-28-19)14-4-6-15(7-5-14)23-21(26)18-3-2-10-29-18/h2-11H,12H2,1H3,(H,23,26)
InChIKeyCFVCUXLSRHBSJY-UHFFFAOYSA-N
XLogP5.59
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.90
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (CID 4625324) is N-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is Cc1cc(OCc2nc(-c3ccc(NC(=O)c4cccs4)cc3)no2)ccc1Cl.
What is the InChIKey of N-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is CFVCUXLSRHBSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-13-11-16(8-9-17(13)22)27-12-19-24-20(25-28-19)14-4-6-15(7-5-14)23-21(26)18-3-2-10-29-18/h2-11H,12H2,1H3,(H,23,26).
What are the key properties of N-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 425.90 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 4625324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).