1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine

C13H16N4O2S — CID 43556910

IUPAC1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine
SMILESCc1nc2cc(N3CCC(N)CC3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H16N4O2S/c1-8-15-10-6-11(16-4-2-9(14)3-5-16)12(17(18)19)7-13(10)20-8/h6-7,9H,2-5,14H2,1H3
InChIKeyYQIXLGHKTTUKFW-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.44
Rot. Bonds2

About 1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine

1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine (PubChem CID 43556910) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine
PubChem CID43556910
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine
SMILESCc1nc2cc(N3CCC(N)CC3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H16N4O2S/c1-8-15-10-6-11(16-4-2-9(14)3-5-16)12(17(18)19)7-13(10)20-8/h6-7,9H,2-5,14H2,1H3
InChIKeyYQIXLGHKTTUKFW-UHFFFAOYSA-N
XLogP2.44
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.44
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 1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine?
The IUPAC name of 1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine (CID 43556910) is 1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine.
What is the SMILES notation for 1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine?
The canonical SMILES for 1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine is Cc1nc2cc(N3CCC(N)CC3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine?
The InChIKey is YQIXLGHKTTUKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-8-15-10-6-11(16-4-2-9(14)3-5-16)12(17(18)19)7-13(10)20-8/h6-7,9H,2-5,14H2,1H3.
What are the key properties of 1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine?
1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine has a molecular weight of 292.36 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine is sourced from PubChem (CID 43556910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).