3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine

C11H11BrN4O2S — CID 75437556

IUPAC3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine
SMILESCN(CCc1nccs1)c1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrN4O2S/c1-15(4-2-10-14-3-5-19-10)11-8(12)6-13-7-9(11)16(17)18/h3,5-7H,2,4H2,1H3
InChIKeyLCXGKSMHJSALET-UHFFFAOYSA-N
MW343.21 g/mol
LogP2.89
Rot. Bonds5

About 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine

3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine (PubChem CID 75437556) has the molecular formula C11H11BrN4O2S and a molecular weight of 343.21 g/mol. Its IUPAC name is 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine
PubChem CID75437556
Molecular FormulaC11H11BrN4O2S
Molecular Weight343.21 g/mol
Exact Mass341.98
IUPAC Name3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine
SMILESCN(CCc1nccs1)c1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrN4O2S/c1-15(4-2-10-14-3-5-19-10)11-8(12)6-13-7-9(11)16(17)18/h3,5-7H,2,4H2,1H3
InChIKeyLCXGKSMHJSALET-UHFFFAOYSA-N
XLogP2.89
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.89
H-Bond Donors ≤ 50
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 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine?
The IUPAC name of 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine (CID 75437556) is 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine.
What is the SMILES notation for 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine?
The canonical SMILES for 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine is CN(CCc1nccs1)c1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine?
The InChIKey is LCXGKSMHJSALET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2S/c1-15(4-2-10-14-3-5-19-10)11-8(12)6-13-7-9(11)16(17)18/h3,5-7H,2,4H2,1H3.
What are the key properties of 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine?
3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine has a molecular weight of 343.21 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine is sourced from PubChem (CID 75437556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).