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

C13H16N4O2S — CID 103577760

IUPAC4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine
SMILESCc1nc2cc(N3CC(C)C(N)C3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H16N4O2S/c1-7-5-16(6-9(7)14)11-3-10-13(20-8(2)15-10)4-12(11)17(18)19/h3-4,7,9H,5-6,14H2,1-2H3
InChIKeyZQOOLUAMNLEHRP-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.30
Rot. Bonds2

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

4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine (PubChem CID 103577760) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine
PubChem CID103577760
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine
SMILESCc1nc2cc(N3CC(C)C(N)C3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H16N4O2S/c1-7-5-16(6-9(7)14)11-3-10-13(20-8(2)15-10)4-12(11)17(18)19/h3-4,7,9H,5-6,14H2,1-2H3
InChIKeyZQOOLUAMNLEHRP-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine
CID 43556910
2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid
CID 64616645
[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine
CID 114399381
[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol
CID 81209113
1-(5-chloro-2-nitrophenyl)-4-methylpyrrolidin-3-amine
CID 103577570
1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 103594229
4-methyl-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 103577513
4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120908997
2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
CID 168943168
6-(3-amino-4-methylpyrrolidin-1-yl)-3-nitropyridin-2-amine
CID 103577786
2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine
CID 43450558
2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole
CID 159179835

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine?
The IUPAC name of 4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine (CID 103577760) is 4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine.
What is the SMILES notation for 4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine?
The canonical SMILES for 4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine is Cc1nc2cc(N3CC(C)C(N)C3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine?
The InChIKey is ZQOOLUAMNLEHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-7-5-16(6-9(7)14)11-3-10-13(20-8(2)15-10)4-12(11)17(18)19/h3-4,7,9H,5-6,14H2,1-2H3.
What are the key properties of 4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine?
4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine has a molecular weight of 292.36 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine is sourced from PubChem (CID 103577760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).