N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide

C24H22N6O2S — CID 142181068

IUPACN-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2cccc(NSc3ccc(-c4noc(-c5ccc(N)cn5)n4)cc3)c2)CC1
InChIInChI=1S/C24H22N6O2S/c1-24(11-12-24)23(31)27-17-3-2-4-18(13-17)30-33-19-8-5-15(6-9-19)21-28-22(32-29-21)20-10-7-16(25)14-26-20/h2-10,13-14,30H,11-12,25H2,1H3,(H,27,31)
InChIKeyWQOBVLYUGHFSBA-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.24
Rot. Bonds7

About N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide

N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 142181068) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide
PubChem CID142181068
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC NameN-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2cccc(NSc3ccc(-c4noc(-c5ccc(N)cn5)n4)cc3)c2)CC1
InChIInChI=1S/C24H22N6O2S/c1-24(11-12-24)23(31)27-17-3-2-4-18(13-17)30-33-19-8-5-15(6-9-19)21-28-22(32-29-21)20-10-7-16(25)14-26-20/h2-10,13-14,30H,11-12,25H2,1H3,(H,27,31)
InChIKeyWQOBVLYUGHFSBA-UHFFFAOYSA-N
XLogP5.24
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide
CID 21060751
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-[[4-[5-(1-amino-4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide
CID 21061380
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
N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide
CID 21061350
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
1-methyl-N-[3-[[4-[5-[(1S)-3-methyl-1-(methylamino)butyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 58714481
N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53013476
[5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium
CID 21061349
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
N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol
CID 142211251
1,4-dioxane;tetrakis(2-(4-methylphenoxy)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide)
CID 175653207

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide (CID 142181068) is N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)Nc2cccc(NSc3ccc(-c4noc(-c5ccc(N)cn5)n4)cc3)c2)CC1.
What is the InChIKey of N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is WQOBVLYUGHFSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-24(11-12-24)23(31)27-17-3-2-4-18(13-17)30-33-19-8-5-15(6-9-19)21-28-22(32-29-21)20-10-7-16(25)14-26-20/h2-10,13-14,30H,11-12,25H2,1H3,(H,27,31).
What are the key properties of N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide?
N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 458.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 142181068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).