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

C22H18ClN3O3S — CID 155004247

IUPACN-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2noc(COc3ccc(CCCl)cc3)n2)cc1)c1cccs1
InChIInChI=1S/C22H18ClN3O3S/c23-12-11-15-3-9-18(10-4-15)28-14-20-25-21(26-29-20)16-5-7-17(8-6-16)24-22(27)19-2-1-13-30-19/h1-10,13H,11-12,14H2,(H,24,27)
InChIKeyGCICJWBBOKALRC-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.41
Rot. Bonds8

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

N-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (PubChem CID 155004247) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is N-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
PubChem CID155004247
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC NameN-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2noc(COc3ccc(CCCl)cc3)n2)cc1)c1cccs1
InChIInChI=1S/C22H18ClN3O3S/c23-12-11-15-3-9-18(10-4-15)28-14-20-25-21(26-29-20)16-5-7-17(8-6-16)24-22(27)19-2-1-13-30-19/h1-10,13H,11-12,14H2,(H,24,27)
InChIKeyGCICJWBBOKALRC-UHFFFAOYSA-N
XLogP5.41
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (CID 155004247) is N-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(-c2noc(COc3ccc(CCCl)cc3)n2)cc1)c1cccs1.
What is the InChIKey of N-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is GCICJWBBOKALRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c23-12-11-15-3-9-18(10-4-15)28-14-20-25-21(26-29-20)16-5-7-17(8-6-16)24-22(27)19-2-1-13-30-19/h1-10,13H,11-12,14H2,(H,24,27).
What are the key properties of N-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 439.92 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[4-(2-chloroethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 155004247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).