5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C26H23N3O4S — CID 66750905

IUPAC5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESNCc1cccc(-c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)cc3c2)c1
InChIInChI=1S/C26H23N3O4S/c27-15-19-7-4-8-20(11-19)21-9-10-22-14-25(33-17-18-5-2-1-3-6-18)24(13-23(22)12-21)29-16-26(30)28-34(29,31)32/h1-14H,15-17,27H2,(H,28,30)
InChIKeyHNHCYVIEQVPWFI-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.73
Rot. Bonds6

About 5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 66750905) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID66750905
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESNCc1cccc(-c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)cc3c2)c1
InChIInChI=1S/C26H23N3O4S/c27-15-19-7-4-8-20(11-19)21-9-10-22-14-25(33-17-18-5-2-1-3-6-18)24(13-23(22)12-21)29-16-26(30)28-34(29,31)32/h1-14H,15-17,27H2,(H,28,30)
InChIKeyHNHCYVIEQVPWFI-UHFFFAOYSA-N
XLogP3.73
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 66750905) is 5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is NCc1cccc(-c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)cc3c2)c1.
What is the InChIKey of 5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is HNHCYVIEQVPWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c27-15-19-7-4-8-20(11-19)21-9-10-22-14-25(33-17-18-5-2-1-3-6-18)24(13-23(22)12-21)29-16-26(30)28-34(29,31)32/h1-14H,15-17,27H2,(H,28,30).
What are the key properties of 5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 473.55 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 66750905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).