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

C27H22Cl2N6O5S — CID 21358406

IUPACN-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-chlorophenyl]-3-chlorobenzamide
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)c5cccc(Cl)c5)ccc4Cl)no3)s2)cc(OC)c1OC
InChIInChI=1S/C27H22Cl2N6O5S/c1-37-19-11-16(12-20(38-2)21(19)39-3)32-27-33-23(30)22(41-27)26-34-24(35-40-26)17-10-15(7-8-18(17)29)31-25(36)13-5-4-6-14(28)9-13/h4-12H,30H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyZTLUDKLBGUUNDO-UHFFFAOYSA-N
MW613.48 g/mol
LogP6.77
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-chlorophenyl]-3-chlorobenzamide

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 (PubChem CID 21358406) has the molecular formula C27H22Cl2N6O5S and a molecular weight of 613.48 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-chlorobenzamide.

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-chlorobenzamide
PubChem CID21358406
Molecular FormulaC27H22Cl2N6O5S
Molecular Weight613.48 g/mol
Exact Mass612.07
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-chlorobenzamide
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)c5cccc(Cl)c5)ccc4Cl)no3)s2)cc(OC)c1OC
InChIInChI=1S/C27H22Cl2N6O5S/c1-37-19-11-16(12-20(38-2)21(19)39-3)32-27-33-23(30)22(41-27)26-34-24(35-40-26)17-10-15(7-8-18(17)29)31-25(36)13-5-4-6-14(28)9-13/h4-12H,30H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyZTLUDKLBGUUNDO-UHFFFAOYSA-N
XLogP6.77
TPSA146.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.48
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-chlorobenzamide 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-methoxybenzamide
CID 21358407
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-chlorobenzamide?
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-chlorobenzamide (CID 21358406) 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-chlorobenzamide.
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-chlorobenzamide?
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-chlorobenzamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)c5cccc(Cl)c5)ccc4Cl)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-chlorophenyl]-3-chlorobenzamide?
The InChIKey is ZTLUDKLBGUUNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N6O5S/c1-37-19-11-16(12-20(38-2)21(19)39-3)32-27-33-23(30)22(41-27)26-34-24(35-40-26)17-10-15(7-8-18(17)29)31-25(36)13-5-4-6-14(28)9-13/h4-12H,30H2,1-3H3,(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-chlorobenzamide?
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 has a molecular weight of 613.48 g/mol, XLogP of 6.77, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-chlorobenzamide is sourced from PubChem (CID 21358406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).