3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol

C9H13N3O3S — CID 102771643

IUPAC3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol
SMILESCC1(O)CCCN(c2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C9H13N3O3S/c1-9(13)3-2-4-11(6-9)8-10-5-7(16-8)12(14)15/h5,13H,2-4,6H2,1H3
InChIKeyWQMLNRBJSNQDOB-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.40
Rot. Bonds2

About 3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol

3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol (PubChem CID 102771643) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol.

Molecular Properties

Compound Name3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol
PubChem CID102771643
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol
SMILESCC1(O)CCCN(c2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C9H13N3O3S/c1-9(13)3-2-4-11(6-9)8-10-5-7(16-8)12(14)15/h5,13H,2-4,6H2,1H3
InChIKeyWQMLNRBJSNQDOB-UHFFFAOYSA-N
XLogP1.40
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
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 3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol?
The IUPAC name of 3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol (CID 102771643) is 3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol.
What is the SMILES notation for 3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol?
The canonical SMILES for 3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol is CC1(O)CCCN(c2ncc([N+](=O)[O-])s2)C1.
What is the InChIKey of 3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol?
The InChIKey is WQMLNRBJSNQDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-9(13)3-2-4-11(6-9)8-10-5-7(16-8)12(14)15/h5,13H,2-4,6H2,1H3.
What are the key properties of 3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol?
3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol has a molecular weight of 243.29 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-ol is sourced from PubChem (CID 102771643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).