1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine

C12H23N3O3S — CID 66641636

IUPAC1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine
SMILESCc1nc(C(N)CCC(C)C)sc1CCON(O)O
InChIInChI=1S/C12H23N3O3S/c1-8(2)4-5-10(13)12-14-9(3)11(19-12)6-7-18-15(16)17/h8,10,16-17H,4-7,13H2,1-3H3
InChIKeyFPSUAVSRTUTKRI-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.44
Rot. Bonds8

About 1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine

1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine (PubChem CID 66641636) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine
PubChem CID66641636
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine
SMILESCc1nc(C(N)CCC(C)C)sc1CCON(O)O
InChIInChI=1S/C12H23N3O3S/c1-8(2)4-5-10(13)12-14-9(3)11(19-12)6-7-18-15(16)17/h8,10,16-17H,4-7,13H2,1-3H3
InChIKeyFPSUAVSRTUTKRI-UHFFFAOYSA-N
XLogP2.44
TPSA91.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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]-4-methylpentan-1-amine?
The IUPAC name of 1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine (CID 66641636) is 1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine.
What is the SMILES notation for 1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine?
The canonical SMILES for 1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine is Cc1nc(C(N)CCC(C)C)sc1CCON(O)O.
What is the InChIKey of 1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine?
The InChIKey is FPSUAVSRTUTKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-8(2)4-5-10(13)12-14-9(3)11(19-12)6-7-18-15(16)17/h8,10,16-17H,4-7,13H2,1-3H3.
What are the key properties of 1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine?
1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine has a molecular weight of 289.40 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(dihydroxyamino)oxyethyl]-4-methyl-1,3-thiazol-2-yl]-4-methylpentan-1-amine is sourced from PubChem (CID 66641636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).