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

C31H32N6O5S — CID 21358465

IUPACN-[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
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)CCc5ccc(C)cc5)ccc4C)no3)s2)cc(OC)c1OC
InChIInChI=1S/C31H32N6O5S/c1-17-6-9-19(10-7-17)11-13-25(38)33-20-12-8-18(2)22(14-20)29-36-30(42-37-29)27-28(32)35-31(43-27)34-21-15-23(39-3)26(41-5)24(16-21)40-4/h6-10,12,14-16H,11,13,32H2,1-5H3,(H,33,38)(H,34,35)
InChIKeyOXYFPKXPMGUGIA-UHFFFAOYSA-N
MW600.70 g/mol
LogP6.40
Rot. Bonds11

About 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

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 (PubChem CID 21358465) has the molecular formula C31H32N6O5S and a molecular weight of 600.70 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]-3-(4-methylphenyl)propanamide.

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]-3-(4-methylphenyl)propanamide
PubChem CID21358465
Molecular FormulaC31H32N6O5S
Molecular Weight600.70 g/mol
Exact Mass600.22
IUPAC NameN-[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
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)CCc5ccc(C)cc5)ccc4C)no3)s2)cc(OC)c1OC
InChIInChI=1S/C31H32N6O5S/c1-17-6-9-19(10-7-17)11-13-25(38)33-20-12-8-18(2)22(14-20)29-36-30(42-37-29)27-28(32)35-31(43-27)34-21-15-23(39-3)26(41-5)24(16-21)40-4/h6-10,12,14-16H,11,13,32H2,1-5H3,(H,33,38)(H,34,35)
InChIKeyOXYFPKXPMGUGIA-UHFFFAOYSA-N
XLogP6.40
TPSA146.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 56.40
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-methylphenyl]-3-(4-methylphenyl)propanamide 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]-4-oxopyran-2-carboxamide
CID 21358472
(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]-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-methylphenyl]-2-(ethylamino)benzamide
CID 21358439
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
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]-5-methyl-1,3-thiazole-2-carboxamide
CID 21358492
tert-butyl N-[3-[5-[4-amino-2-[4-(pyrrolidin-1-ylmethyl)anilino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]carbamate
CID 21358713
3-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 7741638
tert-butyl N-[5-[5-[4-amino-2-(3-ethyl-4-methoxy-5-methylanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methoxyphenyl]carbamate
CID 142031922

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]-3-(4-methylphenyl)propanamide?
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]-3-(4-methylphenyl)propanamide (CID 21358465) is 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.
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]-3-(4-methylphenyl)propanamide?
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]-3-(4-methylphenyl)propanamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)CCc5ccc(C)cc5)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]-3-(4-methylphenyl)propanamide?
The InChIKey is OXYFPKXPMGUGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O5S/c1-17-6-9-19(10-7-17)11-13-25(38)33-20-12-8-18(2)22(14-20)29-36-30(42-37-29)27-28(32)35-31(43-27)34-21-15-23(39-3)26(41-5)24(16-21)40-4/h6-10,12,14-16H,11,13,32H2,1-5H3,(H,33,38)(H,34,35).
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]-3-(4-methylphenyl)propanamide?
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 has a molecular weight of 600.70 g/mol, XLogP of 6.40, 11 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-methylphenyl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 21358465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).