4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol

C9H15N3O3S — CID 107153381

IUPAC4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol
SMILESCC(C)CC(O)CNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H15N3O3S/c1-6(2)3-7(13)4-10-9-11-5-8(16-9)12(14)15/h5-7,13H,3-4H2,1-2H3,(H,10,11)
InChIKeyJXCNNLBANULWLB-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.87
Rot. Bonds6

About 4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol

4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol (PubChem CID 107153381) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol.

Molecular Properties

Compound Name4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol
PubChem CID107153381
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol
SMILESCC(C)CC(O)CNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H15N3O3S/c1-6(2)3-7(13)4-10-9-11-5-8(16-9)12(14)15/h5-7,13H,3-4H2,1-2H3,(H,10,11)
InChIKeyJXCNNLBANULWLB-UHFFFAOYSA-N
XLogP1.87
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol?
The IUPAC name of 4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol (CID 107153381) is 4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol.
What is the SMILES notation for 4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol?
The canonical SMILES for 4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol is CC(C)CC(O)CNc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol?
The InChIKey is JXCNNLBANULWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-6(2)3-7(13)4-10-9-11-5-8(16-9)12(14)15/h5-7,13H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol?
4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol has a molecular weight of 245.30 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol is sourced from PubChem (CID 107153381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).