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

C28H25ClN6O6S — CID 21358407

IUPACN-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-chlorophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(Cl)c(-c3noc(-c4sc(Nc5cc(OC)c(OC)c(OC)c5)nc4N)n3)c2)c1
InChIInChI=1S/C28H25ClN6O6S/c1-37-17-7-5-6-14(10-17)26(36)31-15-8-9-19(29)18(11-15)25-34-27(41-35-25)23-24(30)33-28(42-23)32-16-12-20(38-2)22(40-4)21(13-16)39-3/h5-13H,30H2,1-4H3,(H,31,36)(H,32,33)
InChIKeyJVVLQESFECVFHL-UHFFFAOYSA-N
MW609.06 g/mol
LogP6.13
Rot. Bonds10

About 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

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 (PubChem CID 21358407) has the molecular formula C28H25ClN6O6S and a molecular weight of 609.06 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-chlorophenyl]-3-methoxybenzamide.

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-chlorophenyl]-3-methoxybenzamide
PubChem CID21358407
Molecular FormulaC28H25ClN6O6S
Molecular Weight609.06 g/mol
Exact Mass608.12
IUPAC NameN-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-chlorophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(Cl)c(-c3noc(-c4sc(Nc5cc(OC)c(OC)c(OC)c5)nc4N)n3)c2)c1
InChIInChI=1S/C28H25ClN6O6S/c1-37-17-7-5-6-14(10-17)26(36)31-15-8-9-19(29)18(11-15)25-34-27(41-35-25)23-24(30)33-28(42-23)32-16-12-20(38-2)22(40-4)21(13-16)39-3/h5-13H,30H2,1-4H3,(H,31,36)(H,32,33)
InChIKeyJVVLQESFECVFHL-UHFFFAOYSA-N
XLogP6.13
TPSA155.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.06
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 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-chlorophenyl]-3-chlorobenzamide
CID 21358406
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
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
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
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]-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]-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]phenyl]-5-methyl-1,3-thiazole-2-carboxamide
CID 21358492
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]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

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-chlorophenyl]-3-methoxybenzamide?
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-chlorophenyl]-3-methoxybenzamide (CID 21358407) is 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.
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-chlorophenyl]-3-methoxybenzamide?
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-chlorophenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(Cl)c(-c3noc(-c4sc(Nc5cc(OC)c(OC)c(OC)c5)nc4N)n3)c2)c1.
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-chlorophenyl]-3-methoxybenzamide?
The InChIKey is JVVLQESFECVFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O6S/c1-37-17-7-5-6-14(10-17)26(36)31-15-8-9-19(29)18(11-15)25-34-27(41-35-25)23-24(30)33-28(42-23)32-16-12-20(38-2)22(40-4)21(13-16)39-3/h5-13H,30H2,1-4H3,(H,31,36)(H,32,33).
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-chlorophenyl]-3-methoxybenzamide?
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 has a molecular weight of 609.06 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 12 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-chlorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).