5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine

C21H21N5O3S2 — CID 21357966

IUPAC5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cccc(N)c4)cs3)s2)cc(OC)c1OC
InChIInChI=1S/C21H21N5O3S2/c1-27-15-8-13(9-16(28-2)17(15)29-3)24-21-26-19(23)18(31-21)20-25-14(10-30-20)11-5-4-6-12(22)7-11/h4-10H,22-23H2,1-3H3,(H,24,26)
InChIKeyDZTJUPMWMPDPIY-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.87
Rot. Bonds7

About 5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine

5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine (PubChem CID 21357966) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
PubChem CID21357966
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cccc(N)c4)cs3)s2)cc(OC)c1OC
InChIInChI=1S/C21H21N5O3S2/c1-27-15-8-13(9-16(28-2)17(15)29-3)24-21-26-19(23)18(31-21)20-25-14(10-30-20)11-5-4-6-12(22)7-11/h4-10H,22-23H2,1-3H3,(H,24,26)
InChIKeyDZTJUPMWMPDPIY-UHFFFAOYSA-N
XLogP4.87
TPSA117.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea
CID 22994071
5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
CID 21358001
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylpentanamide
CID 21358224
methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate
CID 21358073
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide
CID 22993990
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide
CID 142653534
(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide
CID 21358228
1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate
CID 21357795
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-(4-hydroxy-2-oxo-1,3-thiazol-3-yl)acetamide
CID 91374414
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-ethylbenzamide
CID 22993956
S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine
CID 142032034
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide
CID 21358232

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The IUPAC name of 5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine (CID 21357966) is 5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The canonical SMILES for 5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine is COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(N)c4)cs3)s2)cc(OC)c1OC.
What is the InChIKey of 5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The InChIKey is DZTJUPMWMPDPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-27-15-8-13(9-16(28-2)17(15)29-3)24-21-26-19(23)18(31-21)20-25-14(10-30-20)11-5-4-6-12(22)7-11/h4-10H,22-23H2,1-3H3,(H,24,26).
What are the key properties of 5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine has a molecular weight of 455.57 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 21357966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).