N-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide

C22H22N4O3S — CID 53126980

IUPACN-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
SMILESCCc1nc(-c2cccc(-c3noc(C(NC(=O)c4ccco4)C(C)C)n3)c2)cs1
InChIInChI=1S/C22H22N4O3S/c1-4-18-23-16(12-30-18)14-7-5-8-15(11-14)20-25-22(29-26-20)19(13(2)3)24-21(27)17-9-6-10-28-17/h5-13,19H,4H2,1-3H3,(H,24,27)
InChIKeyZIHGKZKBKPJGOA-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.14
Rot. Bonds7

About N-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide

N-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide (PubChem CID 53126980) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
PubChem CID53126980
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
SMILESCCc1nc(-c2cccc(-c3noc(C(NC(=O)c4ccco4)C(C)C)n3)c2)cs1
InChIInChI=1S/C22H22N4O3S/c1-4-18-23-16(12-30-18)14-7-5-8-15(11-14)20-25-22(29-26-20)19(13(2)3)24-21(27)17-9-6-10-28-17/h5-13,19H,4H2,1-3H3,(H,24,27)
InChIKeyZIHGKZKBKPJGOA-UHFFFAOYSA-N
XLogP5.14
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide?
The IUPAC name of N-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide (CID 53126980) is N-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide is CCc1nc(-c2cccc(-c3noc(C(NC(=O)c4ccco4)C(C)C)n3)c2)cs1.
What is the InChIKey of N-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide?
The InChIKey is ZIHGKZKBKPJGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-4-18-23-16(12-30-18)14-7-5-8-15(11-14)20-25-22(29-26-20)19(13(2)3)24-21(27)17-9-6-10-28-17/h5-13,19H,4H2,1-3H3,(H,24,27).
What are the key properties of N-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide?
N-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide is sourced from PubChem (CID 53126980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).