6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine

C13H16N4O2S — CID 28689486

IUPAC6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine
SMILESC[C@H]1CCCCN1c1cc2sc(N)nc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2S/c1-8-4-2-3-5-16(8)10-7-12-9(15-13(14)20-12)6-11(10)17(18)19/h6-8H,2-5H2,1H3,(H2,14,15)/t8-/m0/s1
InChIKeyCFBXOHRXVNMKKC-QMMMGPOBSA-N
MW292.36 g/mol
LogP3.17
Rot. Bonds2

About 6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine

6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine (PubChem CID 28689486) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine
PubChem CID28689486
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine
SMILESC[C@H]1CCCCN1c1cc2sc(N)nc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2S/c1-8-4-2-3-5-16(8)10-7-12-9(15-13(14)20-12)6-11(10)17(18)19/h6-8H,2-5H2,1H3,(H2,14,15)/t8-/m0/s1
InChIKeyCFBXOHRXVNMKKC-QMMMGPOBSA-N
XLogP3.17
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 ≤ 53.17
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 6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine (CID 28689486) is 6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine is C[C@H]1CCCCN1c1cc2sc(N)nc2cc1[N+](=O)[O-].
What is the InChIKey of 6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine?
The InChIKey is CFBXOHRXVNMKKC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-8-4-2-3-5-16(8)10-7-12-9(15-13(14)20-12)6-11(10)17(18)19/h6-8H,2-5H2,1H3,(H2,14,15)/t8-/m0/s1.
What are the key properties of 6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine?
6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine has a molecular weight of 292.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-methylpiperidin-1-yl]-5-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 28689486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).