N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine

C12H20N4O2S — CID 102771315

IUPACN-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCN(c2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C12H20N4O2S/c1-9(2)13-6-10-4-3-5-15(8-10)12-14-7-11(19-12)16(17)18/h7,9-10,13H,3-6,8H2,1-2H3
InChIKeyZKLNOZIYRLLWAU-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.27
Rot. Bonds5

About N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine

N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine (PubChem CID 102771315) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine
PubChem CID102771315
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC NameN-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCN(c2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C12H20N4O2S/c1-9(2)13-6-10-4-3-5-15(8-10)12-14-7-11(19-12)16(17)18/h7,9-10,13H,3-6,8H2,1-2H3
InChIKeyZKLNOZIYRLLWAU-UHFFFAOYSA-N
XLogP2.27
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.27
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 N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine (CID 102771315) is N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine is CC(C)NCC1CCCN(c2ncc([N+](=O)[O-])s2)C1.
What is the InChIKey of N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine?
The InChIKey is ZKLNOZIYRLLWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-9(2)13-6-10-4-3-5-15(8-10)12-14-7-11(19-12)16(17)18/h7,9-10,13H,3-6,8H2,1-2H3.
What are the key properties of N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine?
N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine has a molecular weight of 284.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 102771315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).