5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine

C28H28N4O5S — CID 21357979

IUPAC5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
SMILESCOc1cc(Nc2nc(N)c(C3=NC(c4ccc(OCc5ccccc5)cc4)CO3)s2)cc(OC)c1OC
InChIInChI=1S/C28H28N4O5S/c1-33-22-13-19(14-23(34-2)24(22)35-3)30-28-32-26(29)25(38-28)27-31-21(16-37-27)18-9-11-20(12-10-18)36-15-17-7-5-4-6-8-17/h4-14,21H,15-16,29H2,1-3H3,(H,30,32)
InChIKeyMNPPHZLUKAXINU-UHFFFAOYSA-N
MW532.62 g/mol
LogP5.59
Rot. Bonds10

About 5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine

5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine (PubChem CID 21357979) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is 5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
PubChem CID21357979
Molecular FormulaC28H28N4O5S
Molecular Weight532.62 g/mol
Exact Mass532.18
IUPAC Name5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
SMILESCOc1cc(Nc2nc(N)c(C3=NC(c4ccc(OCc5ccccc5)cc4)CO3)s2)cc(OC)c1OC
InChIInChI=1S/C28H28N4O5S/c1-33-22-13-19(14-23(34-2)24(22)35-3)30-28-32-26(29)25(38-28)27-31-21(16-37-27)18-9-11-20(12-10-18)36-15-17-7-5-4-6-8-17/h4-14,21H,15-16,29H2,1-3H3,(H,30,32)
InChIKeyMNPPHZLUKAXINU-UHFFFAOYSA-N
XLogP5.59
TPSA109.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The IUPAC name of 5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine (CID 21357979) is 5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The canonical SMILES for 5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine is COc1cc(Nc2nc(N)c(C3=NC(c4ccc(OCc5ccccc5)cc4)CO3)s2)cc(OC)c1OC.
What is the InChIKey of 5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The InChIKey is MNPPHZLUKAXINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-33-22-13-19(14-23(34-2)24(22)35-3)30-28-32-26(29)25(38-28)27-31-21(16-37-27)18-9-11-20(12-10-18)36-15-17-7-5-4-6-8-17/h4-14,21H,15-16,29H2,1-3H3,(H,30,32).
What are the key properties of 5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine has a molecular weight of 532.62 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 21357979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).