2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine

C25H20N4O3S2 — CID 21358697

IUPAC2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4ccc5ccccc5c4)cs3)s2)cc2c1OCCO2
InChIInChI=1S/C25H20N4O3S2/c1-30-19-11-17(12-20-21(19)32-9-8-31-20)27-25-29-23(26)22(34-25)24-28-18(13-33-24)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13H,8-9,26H2,1H3,(H,27,29)
InChIKeyAROYTCFIENDAAP-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.19
Rot. Bonds5

About 2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine

2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine (PubChem CID 21358697) has the molecular formula C25H20N4O3S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine
PubChem CID21358697
Molecular FormulaC25H20N4O3S2
Molecular Weight488.59 g/mol
Exact Mass488.10
IUPAC Name2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4ccc5ccccc5c4)cs3)s2)cc2c1OCCO2
InChIInChI=1S/C25H20N4O3S2/c1-30-19-11-17(12-20-21(19)32-9-8-31-20)27-25-29-23(26)22(34-25)24-28-18(13-33-24)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13H,8-9,26H2,1H3,(H,27,29)
InChIKeyAROYTCFIENDAAP-UHFFFAOYSA-N
XLogP6.19
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine (CID 21358697) is 2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine is COc1cc(Nc2nc(N)c(-c3nc(-c4ccc5ccccc5c4)cs3)s2)cc2c1OCCO2.
What is the InChIKey of 2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine?
The InChIKey is AROYTCFIENDAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S2/c1-30-19-11-17(12-20-21(19)32-9-8-31-20)27-25-29-23(26)22(34-25)24-28-18(13-33-24)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13H,8-9,26H2,1H3,(H,27,29).
What are the key properties of 2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine?
2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine has a molecular weight of 488.59 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 21358697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).