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

C22H22N4O3S — CID 95086855

IUPACN-[(1S)-1-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
SMILESCCc1nc(-c2ccc(-c3noc([C@@H](NC(=O)c4ccco4)C(C)C)n3)cc2)cs1
InChIInChI=1S/C22H22N4O3S/c1-4-18-23-16(12-30-18)14-7-9-15(10-8-14)20-25-22(29-26-20)19(13(2)3)24-21(27)17-6-5-11-28-17/h5-13,19H,4H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyZXPRIYAHYMPVPN-IBGZPJMESA-N
MW422.51 g/mol
LogP5.14
Rot. Bonds7

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

N-[(1S)-1-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide (PubChem CID 95086855) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
PubChem CID95086855
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[(1S)-1-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
SMILESCCc1nc(-c2ccc(-c3noc([C@@H](NC(=O)c4ccco4)C(C)C)n3)cc2)cs1
InChIInChI=1S/C22H22N4O3S/c1-4-18-23-16(12-30-18)14-7-9-15(10-8-14)20-25-22(29-26-20)19(13(2)3)24-21(27)17-6-5-11-28-17/h5-13,19H,4H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyZXPRIYAHYMPVPN-IBGZPJMESA-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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Related Compounds

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
N-[1-[3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]furan-2-carboxamide
CID 53112536
N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
CID 98234869
N-[(1S)-2-methyl-1-[3-[4-(4-methylphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide
CID 95083510
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]furan-2-carboxamide
CID 6459013
N-[(1S)-2-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide
CID 92501919
N-[(1R)-1-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
CID 95094183
N-[(1S)-1-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]furan-2-carboxamide
CID 93140344
N-[(1S)-2-methyl-1-[3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide
CID 92502530
N-[2-methyl-1-[3-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide
CID 20934001
N-[(1S)-2-methyl-1-[3-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide
CID 92501929
N-[(1S)-1-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]furan-2-carboxamide
CID 92723590

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide?
The IUPAC name of N-[(1S)-1-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide (CID 95086855) is N-[(1S)-1-[3-[4-(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-[(1S)-1-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide is CCc1nc(-c2ccc(-c3noc([C@@H](NC(=O)c4ccco4)C(C)C)n3)cc2)cs1.
What is the InChIKey of N-[(1S)-1-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide?
The InChIKey is ZXPRIYAHYMPVPN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-4-18-23-16(12-30-18)14-7-9-15(10-8-14)20-25-22(29-26-20)19(13(2)3)24-21(27)17-6-5-11-28-17/h5-13,19H,4H2,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide?
N-[(1S)-1-[3-[4-(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-[(1S)-1-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide is sourced from PubChem (CID 95086855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).