2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine

C16H15BrN2S2 — CID 115381091

IUPAC2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine
SMILESCNC(Cc1csc(-c2sccc2Br)n1)c1ccccc1
InChIInChI=1S/C16H15BrN2S2/c1-18-14(11-5-3-2-4-6-11)9-12-10-21-16(19-12)15-13(17)7-8-20-15/h2-8,10,14,18H,9H2,1H3
InChIKeyPJZDDEQPHCJHPD-UHFFFAOYSA-N
MW379.35 g/mol
LogP5.14
Rot. Bonds5

About 2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine

2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine (PubChem CID 115381091) has the molecular formula C16H15BrN2S2 and a molecular weight of 379.35 g/mol. Its IUPAC name is 2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine.

Molecular Properties

Compound Name2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine
PubChem CID115381091
Molecular FormulaC16H15BrN2S2
Molecular Weight379.35 g/mol
Exact Mass377.99
IUPAC Name2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine
SMILESCNC(Cc1csc(-c2sccc2Br)n1)c1ccccc1
InChIInChI=1S/C16H15BrN2S2/c1-18-14(11-5-3-2-4-6-11)9-12-10-21-16(19-12)15-13(17)7-8-20-15/h2-8,10,14,18H,9H2,1H3
InChIKeyPJZDDEQPHCJHPD-UHFFFAOYSA-N
XLogP5.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.35
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine
CID 79422016
N-[[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 115381103
N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine
CID 114275717
N-methyl-2-[2-(1,4-oxathian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanamine
CID 79959332
N-methyl-2-[2-(3-methylcyclopentyl)-1,3-thiazol-4-yl]-1-phenylethanamine
CID 65414615
2-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine
CID 116727740
2-(2-bromophenyl)-N-methyl-1-phenylethanamine
CID 60820242
4-[2-(methylamino)-2-phenylethyl]-3H-1,3-thiazol-2-one
CID 81462911
2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methyl-1-phenylethanamine
CID 65168981
2-(3-bromothiophen-2-yl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 62600319
N-methyl-2-(1-methyltriazol-4-yl)-1-phenylethanamine
CID 107048557
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-ethyl-1-phenylethanamine
CID 62366190

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine?
The IUPAC name of 2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine (CID 115381091) is 2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine.
What is the SMILES notation for 2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine?
The canonical SMILES for 2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine is CNC(Cc1csc(-c2sccc2Br)n1)c1ccccc1.
What is the InChIKey of 2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine?
The InChIKey is PJZDDEQPHCJHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S2/c1-18-14(11-5-3-2-4-6-11)9-12-10-21-16(19-12)15-13(17)7-8-20-15/h2-8,10,14,18H,9H2,1H3.
What are the key properties of 2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine?
2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine has a molecular weight of 379.35 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine is sourced from PubChem (CID 115381091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).