5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine

C14H17BrClN3S — CID 43774908

IUPAC5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1ncc(CNc2ccc(Br)cc2Cl)s1
InChIInChI=1S/C14H17BrClN3S/c1-3-19(4-2)14-18-9-11(20-14)8-17-13-6-5-10(15)7-12(13)16/h5-7,9,17H,3-4,8H2,1-2H3
InChIKeyFEGQIPIFIJAZLI-UHFFFAOYSA-N
MW374.74 g/mol
LogP5.02
Rot. Bonds6

About 5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine

5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine (PubChem CID 43774908) has the molecular formula C14H17BrClN3S and a molecular weight of 374.74 g/mol. Its IUPAC name is 5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
PubChem CID43774908
Molecular FormulaC14H17BrClN3S
Molecular Weight374.74 g/mol
Exact Mass373.00
IUPAC Name5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1ncc(CNc2ccc(Br)cc2Cl)s1
InChIInChI=1S/C14H17BrClN3S/c1-3-19(4-2)14-18-9-11(20-14)8-17-13-6-5-10(15)7-12(13)16/h5-7,9,17H,3-4,8H2,1-2H3
InChIKeyFEGQIPIFIJAZLI-UHFFFAOYSA-N
XLogP5.02
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.74
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 81263479
5-[(3-chloro-2-methylanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 43758575
5-[(4-bromo-2,5-difluoroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 107609410
4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43347207
N,N-diethyl-5-[(2-methylsulfanylanilino)methyl]-1,3-thiazol-2-amine
CID 43780954
5-[(2-chloro-4,6-difluoroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 83072746
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 62047327
N,N-diethyl-5-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1,3-thiazol-2-amine
CID 61282763
1-N-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43778705
3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]phenol
CID 43770979
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine (CID 43774908) is 5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine is CCN(CC)c1ncc(CNc2ccc(Br)cc2Cl)s1.
What is the InChIKey of 5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine?
The InChIKey is FEGQIPIFIJAZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3S/c1-3-19(4-2)14-18-9-11(20-14)8-17-13-6-5-10(15)7-12(13)16/h5-7,9,17H,3-4,8H2,1-2H3.
What are the key properties of 5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine?
5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine has a molecular weight of 374.74 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 43774908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).