N-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine

C18H18BrN3S — CID 86299995

IUPACN-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine
SMILESCCc1cc(-c2nc(C)c(Nc3ccc(CBr)cc3)s2)ccn1
InChIInChI=1S/C18H18BrN3S/c1-3-15-10-14(8-9-20-15)18-21-12(2)17(23-18)22-16-6-4-13(11-19)5-7-16/h4-10,22H,3,11H2,1-2H3
InChIKeyZWNPQGXOGJMUIY-UHFFFAOYSA-N
MW388.33 g/mol
LogP5.71
Rot. Bonds5

About N-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine

N-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine (PubChem CID 86299995) has the molecular formula C18H18BrN3S and a molecular weight of 388.33 g/mol. Its IUPAC name is N-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine.

Molecular Properties

Compound NameN-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine
PubChem CID86299995
Molecular FormulaC18H18BrN3S
Molecular Weight388.33 g/mol
Exact Mass387.04
IUPAC NameN-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine
SMILESCCc1cc(-c2nc(C)c(Nc3ccc(CBr)cc3)s2)ccn1
InChIInChI=1S/C18H18BrN3S/c1-3-15-10-14(8-9-20-15)18-21-12(2)17(23-18)22-16-6-4-13(11-19)5-7-16/h4-10,22H,3,11H2,1-2H3
InChIKeyZWNPQGXOGJMUIY-UHFFFAOYSA-N
XLogP5.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.33
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethyl-4-pyridinyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 141289102
2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine
CID 141431905
3-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N,N-dimethylprop-2-enamide
CID 68941268
chlorobenzene;5-(ethoxymethyl)-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazole
CID 174714717
(E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 154585267
N-[5-[(4-bromophenyl)methoxymethyl]-2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methoxypropanamide
CID 174707420
2-(2-ethyl-4-pyridinyl)-1,3-thiazole-4-carbaldehyde
CID 91664700
4-methyl-N-propan-2-yl-2-(2-propyl-4-pyridinyl)-1,3-thiazole-5-carboxamide
CID 53367712
tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate
CID 175157558
[4-(5-methyl-1,3-benzothiazol-2-yl)-2-pyridinyl]methanamine
CID 113277609
methyl N-[4-(2-ethyl-4-pyridinyl)phenyl]carbamate
CID 71064947
N-(2,2-difluoropropyl)-2-ethylpyridin-4-amine
CID 164654537

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine?
The IUPAC name of N-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine (CID 86299995) is N-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine.
What is the SMILES notation for N-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine?
The canonical SMILES for N-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine is CCc1cc(-c2nc(C)c(Nc3ccc(CBr)cc3)s2)ccn1.
What is the InChIKey of N-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine?
The InChIKey is ZWNPQGXOGJMUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3S/c1-3-15-10-14(8-9-20-15)18-21-12(2)17(23-18)22-16-6-4-13(11-19)5-7-16/h4-10,22H,3,11H2,1-2H3.
What are the key properties of N-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine?
N-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine has a molecular weight of 388.33 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)phenyl]-2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-amine is sourced from PubChem (CID 86299995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).