N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide

C17H29N3O5S — CID 174578487

IUPACN-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide
SMILESCCCCCCNC(=O)CCc1ccc(N2CC(O)NS2(O)O)c(O)c1
InChIInChI=1S/C17H29N3O5S/c1-2-3-4-5-10-18-16(22)9-7-13-6-8-14(15(21)11-13)20-12-17(23)19-26(20,24)25/h6,8,11,17,19,21,23-25H,2-5,7,9-10,12H2,1H3,(H,18,22)
InChIKeyNJLGARBFVGRRBB-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.33
Rot. Bonds9

About N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide

N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide (PubChem CID 174578487) has the molecular formula C17H29N3O5S and a molecular weight of 387.50 g/mol. Its IUPAC name is N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide
PubChem CID174578487
Molecular FormulaC17H29N3O5S
Molecular Weight387.50 g/mol
Exact Mass387.18
IUPAC NameN-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide
SMILESCCCCCCNC(=O)CCc1ccc(N2CC(O)NS2(O)O)c(O)c1
InChIInChI=1S/C17H29N3O5S/c1-2-3-4-5-10-18-16(22)9-7-13-6-8-14(15(21)11-13)20-12-17(23)19-26(20,24)25/h6,8,11,17,19,21,23-25H,2-5,7,9-10,12H2,1H3,(H,18,22)
InChIKeyNJLGARBFVGRRBB-UHFFFAOYSA-N
XLogP2.33
TPSA125.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanoylamino]butoxy]benzoic acid
CID 175258577
3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639
3-(3-amino-4-morpholin-4-ylphenyl)-N-pentylpropanamide
CID 39112930
5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid
CID 175258132
10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium
CID 155518953
3-(3-methyl-2-oxo-1H-quinolin-7-yl)-N-pentylpropanamide
CID 110390014
3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propyl naphthalene-1-sulfonate
CID 174578471
2-(4-hydroxyphenyl)-N-octylacetamide
CID 13309827
N-dodecyl-2-(4-hydroxyphenyl)acetamide
CID 19597088
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
CID 19991674
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
CID 52918176
3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-N-[4-[2-(trifluoromethyl)phenoxy]butyl]propanamide
CID 68554358

Frequently Asked Questions

What is the IUPAC name of N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide?
The IUPAC name of N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide (CID 174578487) is N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide.
What is the SMILES notation for N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide?
The canonical SMILES for N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide is CCCCCCNC(=O)CCc1ccc(N2CC(O)NS2(O)O)c(O)c1.
What is the InChIKey of N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide?
The InChIKey is NJLGARBFVGRRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O5S/c1-2-3-4-5-10-18-16(22)9-7-13-6-8-14(15(21)11-13)20-12-17(23)19-26(20,24)25/h6,8,11,17,19,21,23-25H,2-5,7,9-10,12H2,1H3,(H,18,22).
What are the key properties of N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide?
N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide has a molecular weight of 387.50 g/mol, XLogP of 2.33, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-3-[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]propanamide is sourced from PubChem (CID 174578487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).