3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide

C15H21N3O5S — CID 90739234

IUPAC3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide
SMILESCCCCC(CC(N)=O)c1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C15H21N3O5S/c1-2-3-4-10(8-14(16)20)11-5-6-12(13(19)7-11)18-9-15(21)17-24(18,22)23/h5-7,9-10,17,19,21H,2-4,8H2,1H3,(H2,16,20)
InChIKeyJXXJBVJXMOJEHH-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.55
Rot. Bonds7

About 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide

3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide (PubChem CID 90739234) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide.

Molecular Properties

Compound Name3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide
PubChem CID90739234
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide
SMILESCCCCC(CC(N)=O)c1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C15H21N3O5S/c1-2-3-4-10(8-14(16)20)11-5-6-12(13(19)7-11)18-9-15(21)17-24(18,22)23/h5-7,9-10,17,19,21H,2-4,8H2,1H3,(H2,16,20)
InChIKeyJXXJBVJXMOJEHH-UHFFFAOYSA-N
XLogP1.55
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide?
The IUPAC name of 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide (CID 90739234) is 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide.
What is the SMILES notation for 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide?
The canonical SMILES for 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide is CCCCC(CC(N)=O)c1ccc(N2C=C(O)NS2(=O)=O)c(O)c1.
What is the InChIKey of 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide?
The InChIKey is JXXJBVJXMOJEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-2-3-4-10(8-14(16)20)11-5-6-12(13(19)7-11)18-9-15(21)17-24(18,22)23/h5-7,9-10,17,19,21H,2-4,8H2,1H3,(H2,16,20).
What are the key properties of 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide?
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide has a molecular weight of 355.42 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptanamide is sourced from PubChem (CID 90739234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).