N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide

C28H27FN6O3S — CID 142181046

IUPACN-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide
SMILESC/C=C(\Nc1cccc(NSc2ccc(-c3noc(-c4cccc(NC(=O)C=O)n4)n3)cc2)c1)C(C)(C)CF
InChIInChI=1S/C28H27FN6O3S/c1-4-23(28(2,3)17-29)30-19-7-5-8-20(15-19)35-39-21-13-11-18(12-14-21)26-33-27(38-34-26)22-9-6-10-24(31-22)32-25(37)16-36/h4-16,30,35H,17H2,1-3H3,(H,31,32,37)/b23-4-
InChIKeyQBWRQXOVURQBEZ-WVHIBCRRSA-N
MW546.63 g/mol
LogP6.37
Rot. Bonds11

About N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide

N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide (PubChem CID 142181046) has the molecular formula C28H27FN6O3S and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide
PubChem CID142181046
Molecular FormulaC28H27FN6O3S
Molecular Weight546.63 g/mol
Exact Mass546.18
IUPAC NameN-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide
SMILESC/C=C(\Nc1cccc(NSc2ccc(-c3noc(-c4cccc(NC(=O)C=O)n4)n3)cc2)c1)C(C)(C)CF
InChIInChI=1S/C28H27FN6O3S/c1-4-23(28(2,3)17-29)30-19-7-5-8-20(15-19)35-39-21-13-11-18(12-14-21)26-33-27(38-34-26)22-9-6-10-24(31-22)32-25(37)16-36/h4-16,30,35H,17H2,1-3H3,(H,31,32,37)/b23-4-
InChIKeyQBWRQXOVURQBEZ-WVHIBCRRSA-N
XLogP6.37
TPSA122.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide with MolForge

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Related Compounds

ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide
CID 142181099
N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide
CID 142181068
3-hydroxy-2,2-dimethyl-N-[3-[[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide
CID 21060727
2-[3-[4-[3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol
CID 142181035
N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53013476
N-[6-[3-[4-[N-amino-3-[[(Z)-1-(1-methylcyclopropyl)but-1-enyl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N'-oxopropanediamide
CID 142181044
3-fluoro-2-(fluoromethyl)-2-methyl-N-[3-[[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide
CID 21060725
N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2,2-dimethylpropanamide
CID 20896103
4-fluoro-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 46266948
tert-butyl N-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 67026126
3,5-dimethoxy-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 46266946
N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide
CID 21061388

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide?
The IUPAC name of N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide (CID 142181046) is N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide.
What is the SMILES notation for N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide?
The canonical SMILES for N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide is C/C=C(\Nc1cccc(NSc2ccc(-c3noc(-c4cccc(NC(=O)C=O)n4)n3)cc2)c1)C(C)(C)CF.
What is the InChIKey of N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide?
The InChIKey is QBWRQXOVURQBEZ-WVHIBCRRSA-N. The full InChI is InChI=1S/C28H27FN6O3S/c1-4-23(28(2,3)17-29)30-19-7-5-8-20(15-19)35-39-21-13-11-18(12-14-21)26-33-27(38-34-26)22-9-6-10-24(31-22)32-25(37)16-36/h4-16,30,35H,17H2,1-3H3,(H,31,32,37)/b23-4-.
What are the key properties of N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide?
N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide has a molecular weight of 546.63 g/mol, XLogP of 6.37, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[4-[3-[[(Z)-5-fluoro-4,4-dimethylpent-2-en-3-yl]amino]anilino]sulfanylphenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-2-oxoacetamide is sourced from PubChem (CID 142181046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).