N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine

C15H20N4O2S — CID 56575135

IUPACN-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESCC1CCN(CCNc2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C15H20N4O2S/c1-11-4-7-18(8-5-11)9-6-16-15-17-13-3-2-12(19(20)21)10-14(13)22-15/h2-3,10-11H,4-9H2,1H3,(H,16,17)
InChIKeyAMSDYCKALRATDQ-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.35
Rot. Bonds5

About N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine

N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 56575135) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
PubChem CID56575135
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC NameN-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESCC1CCN(CCNc2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C15H20N4O2S/c1-11-4-7-18(8-5-11)9-6-16-15-17-13-3-2-12(19(20)21)10-14(13)22-15/h2-3,10-11H,4-9H2,1H3,(H,16,17)
InChIKeyAMSDYCKALRATDQ-UHFFFAOYSA-N
XLogP3.35
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.35
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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Related Compounds

1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
CID 78809585
1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea
CID 10270215
6-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-amine
CID 79142258
N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575552
6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
4,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine
CID 65169595
6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine
CID 75371848
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56573944
N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575994
4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
CID 10131914
6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 56574095
2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575093

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine (CID 56575135) is N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine is CC1CCN(CCNc2nc3ccc([N+](=O)[O-])cc3s2)CC1.
What is the InChIKey of N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is AMSDYCKALRATDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-11-4-7-18(8-5-11)9-6-16-15-17-13-3-2-12(19(20)21)10-14(13)22-15/h2-3,10-11H,4-9H2,1H3,(H,16,17).
What are the key properties of N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine?
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 320.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56575135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).