[6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate

C22H25N3O5S — CID 91324417

IUPAC[6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C#N)CCc1ccc2cc(OC(=O)C(C)(C)C)c(N3C=C(O)NS3(=O)=O)cc2c1
InChIInChI=1S/C22H25N3O5S/c1-14(12-23)5-6-15-7-8-16-11-19(30-21(27)22(2,3)4)18(10-17(16)9-15)25-13-20(26)24-31(25,28)29/h7-11,13-14,24,26H,5-6H2,1-4H3
InChIKeyPOKFFWKUBXETEQ-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.89
Rot. Bonds5

About [6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate

[6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 91324417) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID91324417
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name[6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C#N)CCc1ccc2cc(OC(=O)C(C)(C)C)c(N3C=C(O)NS3(=O)=O)cc2c1
InChIInChI=1S/C22H25N3O5S/c1-14(12-23)5-6-15-7-8-16-11-19(30-21(27)22(2,3)4)18(10-17(16)9-15)25-13-20(26)24-31(25,28)29/h7-11,13-14,24,26H,5-6H2,1-4H3
InChIKeyPOKFFWKUBXETEQ-UHFFFAOYSA-N
XLogP3.89
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile
CID 91413222
5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91197488
2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile
CID 91090339
4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile
CID 91376646
tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate
CID 90737777
5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90843870
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
CID 90823212
4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
CID 91020999
5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91406534
5-[7-(cyclopenten-1-yl)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91069982
5-[2-hydroxy-4-(1-hydroxyethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91097665
methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate
CID 91054010

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate (CID 91324417) is [6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate is CC(C#N)CCc1ccc2cc(OC(=O)C(C)(C)C)c(N3C=C(O)NS3(=O)=O)cc2c1.
What is the InChIKey of [6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is POKFFWKUBXETEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14(12-23)5-6-15-7-8-16-11-19(30-21(27)22(2,3)4)18(10-17(16)9-15)25-13-20(26)24-31(25,28)29/h7-11,13-14,24,26H,5-6H2,1-4H3.
What are the key properties of [6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate?
[6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 443.53 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91324417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).