3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide

C21H25N3O7S — CID 91598053

IUPAC3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide
SMILESO=C(CCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1)NCCCCOc1ccccc1O
InChIInChI=1S/C21H25N3O7S/c25-17-5-1-2-6-19(17)31-12-4-3-11-22-20(27)10-8-15-7-9-16(18(26)13-15)24-14-21(28)23-32(24,29)30/h1-2,5-7,9,13-14,23,25-26,28H,3-4,8,10-12H2,(H,22,27)
InChIKeyQKGJLFASRUAYTG-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.02
Rot. Bonds10

About 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide

3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide (PubChem CID 91598053) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide.

Molecular Properties

Compound Name3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide
PubChem CID91598053
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide
SMILESO=C(CCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1)NCCCCOc1ccccc1O
InChIInChI=1S/C21H25N3O7S/c25-17-5-1-2-6-19(17)31-12-4-3-11-22-20(27)10-8-15-7-9-16(18(26)13-15)24-14-21(28)23-32(24,29)30/h1-2,5-7,9,13-14,23,25-26,28H,3-4,8,10-12H2,(H,22,27)
InChIKeyQKGJLFASRUAYTG-UHFFFAOYSA-N
XLogP2.02
TPSA148.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide
CID 68554358
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
CID 90823212
2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid
CID 175258577
2-hydroxy-6-[7-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]heptoxy]-N,N-dimethylbenzamide
CID 91411148
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-4-(methylsulfanylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91183795
methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate
CID 91054010
(2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide
CID 91410364
2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one
CID 91142226
5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 123399069
methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate
CID 91189340
N-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]ethanesulfonamide
CID 91205248

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]-N-[4-(2-hydroxyphenoxy)butyl]propanamide?
The IUPAC name of 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide (CID 91598053) is 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide.
What is the SMILES notation for 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide?
The canonical SMILES for 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide is O=C(CCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1)NCCCCOc1ccccc1O.
What is the InChIKey of 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide?
The InChIKey is QKGJLFASRUAYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c25-17-5-1-2-6-19(17)31-12-4-3-11-22-20(27)10-8-15-7-9-16(18(26)13-15)24-14-21(28)23-32(24,29)30/h1-2,5-7,9,13-14,23,25-26,28H,3-4,8,10-12H2,(H,22,27).
What are the key properties of 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide?
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-[4-(2-hydroxyphenoxy)butyl]propanamide has a molecular weight of 463.51 g/mol, XLogP of 2.02, 10 rotatable bonds, 5 hydrogen bond donors, and 7 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]-N-[4-(2-hydroxyphenoxy)butyl]propanamide is sourced from PubChem (CID 91598053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).