1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one

C23H43N3O4S — CID 89295331

IUPAC1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)CNc1nc(C)c(CCON(O)O)s1
InChIInChI=1S/C23H43N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)19-24-23-25-20(2)22(31-23)17-18-30-26(28)29/h28-29H,3-19H2,1-2H3,(H,24,25)
InChIKeyINCCHNRYPHVGFE-UHFFFAOYSA-N
MW457.68 g/mol
LogP6.47
Rot. Bonds21

About 1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one

1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one (PubChem CID 89295331) has the molecular formula C23H43N3O4S and a molecular weight of 457.68 g/mol. Its IUPAC name is 1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one.

Molecular Properties

Compound Name1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one
PubChem CID89295331
Molecular FormulaC23H43N3O4S
Molecular Weight457.68 g/mol
Exact Mass457.30
IUPAC Name1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)CNc1nc(C)c(CCON(O)O)s1
InChIInChI=1S/C23H43N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)19-24-23-25-20(2)22(31-23)17-18-30-26(28)29/h28-29H,3-19H2,1-2H3,(H,24,25)
InChIKeyINCCHNRYPHVGFE-UHFFFAOYSA-N
XLogP6.47
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.68
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one?
The IUPAC name of 1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one (CID 89295331) is 1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one.
What is the SMILES notation for 1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one?
The canonical SMILES for 1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one is CCCCCCCCCCCCCCCC(=O)CNc1nc(C)c(CCON(O)O)s1.
What is the InChIKey of 1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one?
The InChIKey is INCCHNRYPHVGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)19-24-23-25-20(2)22(31-23)17-18-30-26(28)29/h28-29H,3-19H2,1-2H3,(H,24,25).
What are the key properties of 1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one?
1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one has a molecular weight of 457.68 g/mol, XLogP of 6.47, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]amino]heptadecan-2-one is sourced from PubChem (CID 89295331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).