N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide

C25H25F2N7O4S — CID 21358693

IUPACN-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(-c3noc(-c4sc(NC(=O)NCCC(C)C)nc4N)n3)c(F)cc2F)c1
InChIInChI=1S/C25H25F2N7O4S/c1-12(2)7-8-29-24(36)33-25-31-20(28)19(39-25)23-32-21(34-38-23)15-10-18(17(27)11-16(15)26)30-22(35)13-5-4-6-14(9-13)37-3/h4-6,9-12H,7-8,28H2,1-3H3,(H,30,35)(H2,29,31,33,36)
InChIKeyKEKKQCMXBYKHIN-UHFFFAOYSA-N
MW557.58 g/mol
LogP5.15
Rot. Bonds9

About N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide

N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 21358693) has the molecular formula C25H25F2N7O4S and a molecular weight of 557.58 g/mol. Its IUPAC name is N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
PubChem CID21358693
Molecular FormulaC25H25F2N7O4S
Molecular Weight557.58 g/mol
Exact Mass557.17
IUPAC NameN-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(-c3noc(-c4sc(NC(=O)NCCC(C)C)nc4N)n3)c(F)cc2F)c1
InChIInChI=1S/C25H25F2N7O4S/c1-12(2)7-8-29-24(36)33-25-31-20(28)19(39-25)23-32-21(34-38-23)15-10-18(17(27)11-16(15)26)30-22(35)13-5-4-6-14(9-13)37-3/h4-6,9-12H,7-8,28H2,1-3H3,(H,30,35)(H2,29,31,33,36)
InChIKeyKEKKQCMXBYKHIN-UHFFFAOYSA-N
XLogP5.15
TPSA157.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide with MolForge

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Related Compounds

N-[5-[5-[4-amino-2-(2-pyridin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358646
N-[5-[5-[4-amino-2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358664
N-[5-[5-[4-amino-2-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 22994040
N-[5-[5-[4-amino-2-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358686
N-[5-[5-[4-amino-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358666
3-[[4-amino-5-[4-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 21357837
N-[5-[2-[4-amino-2-[2-(dimethylamino)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358584
N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358622
[[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde
CID 142032175
N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide
CID 142032067
N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358614
[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]urea
CID 142031975

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
The IUPAC name of N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 21358693) is N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
The canonical SMILES for N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(-c3noc(-c4sc(NC(=O)NCCC(C)C)nc4N)n3)c(F)cc2F)c1.
What is the InChIKey of N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
The InChIKey is KEKKQCMXBYKHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O4S/c1-12(2)7-8-29-24(36)33-25-31-20(28)19(39-25)23-32-21(34-38-23)15-10-18(17(27)11-16(15)26)30-22(35)13-5-4-6-14(9-13)37-3/h4-6,9-12H,7-8,28H2,1-3H3,(H,30,35)(H2,29,31,33,36).
What are the key properties of N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide?
N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 557.58 g/mol, XLogP of 5.15, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).