N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide

C27H24N6O7S — CID 21358472

IUPACN-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)c5cc(=O)cco5)ccc4C)no3)s2)cc(OC)c1OC
InChIInChI=1S/C27H24N6O7S/c1-13-5-6-14(29-25(35)20-12-16(34)7-8-39-20)9-17(13)24-32-26(40-33-24)22-23(28)31-27(41-22)30-15-10-18(36-2)21(38-4)19(11-15)37-3/h5-12H,28H2,1-4H3,(H,29,35)(H,30,31)
InChIKeyYMIRTKALBDXZMR-UHFFFAOYSA-N
MW576.59 g/mol
LogP4.73
Rot. Bonds9

About N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide

N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide (PubChem CID 21358472) has the molecular formula C27H24N6O7S and a molecular weight of 576.59 g/mol. Its IUPAC name is N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide
PubChem CID21358472
Molecular FormulaC27H24N6O7S
Molecular Weight576.59 g/mol
Exact Mass576.14
IUPAC NameN-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)c5cc(=O)cco5)ccc4C)no3)s2)cc(OC)c1OC
InChIInChI=1S/C27H24N6O7S/c1-13-5-6-14(29-25(35)20-12-16(34)7-8-39-20)9-17(13)24-32-26(40-33-24)22-23(28)31-27(41-22)30-15-10-18(36-2)21(38-4)19(11-15)37-3/h5-12H,28H2,1-4H3,(H,29,35)(H,30,31)
InChIKeyYMIRTKALBDXZMR-UHFFFAOYSA-N
XLogP4.73
TPSA176.86 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide with MolForge

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Related Compounds

N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-methyl-6-oxopyran-2-carboxamide
CID 21358469
N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-3-(4-methylphenyl)propanamide
CID 21358465
N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(ethylamino)benzamide
CID 21358439
(2S)-N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-methoxy-2-phenylacetamide
CID 59093926
N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide
CID 21358486
N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide
CID 21358414
N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-chlorophenyl]-3-chlorobenzamide
CID 21358406
N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-chlorophenyl]-3-methoxybenzamide
CID 21358407
N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,3-thiazole-2-carboxamide
CID 21358492
5-[3-(5-amino-2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
CID 22994068
3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 21357839
N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 22994083

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide?
The IUPAC name of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide (CID 21358472) is N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide.
What is the SMILES notation for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide?
The canonical SMILES for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)c5cc(=O)cco5)ccc4C)no3)s2)cc(OC)c1OC.
What is the InChIKey of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide?
The InChIKey is YMIRTKALBDXZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O7S/c1-13-5-6-14(29-25(35)20-12-16(34)7-8-39-20)9-17(13)24-32-26(40-33-24)22-23(28)31-27(41-22)30-15-10-18(36-2)21(38-4)19(11-15)37-3/h5-12H,28H2,1-4H3,(H,29,35)(H,30,31).
What are the key properties of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide?
N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide has a molecular weight of 576.59 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-4-oxopyran-2-carboxamide is sourced from PubChem (CID 21358472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).