2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine

C16H22BrN3S — CID 141431905

IUPAC2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine
SMILESCCN(CC)CCc1cc(-c2nc(C)c(CBr)s2)ccn1
InChIInChI=1S/C16H22BrN3S/c1-4-20(5-2)9-7-14-10-13(6-8-18-14)16-19-12(3)15(11-17)21-16/h6,8,10H,4-5,7,9,11H2,1-3H3
InChIKeyBCWRSINBSDBCFS-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.29
Rot. Bonds7

About 2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine

2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine (PubChem CID 141431905) has the molecular formula C16H22BrN3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine
PubChem CID141431905
Molecular FormulaC16H22BrN3S
Molecular Weight368.34 g/mol
Exact Mass367.07
IUPAC Name2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine
SMILESCCN(CC)CCc1cc(-c2nc(C)c(CBr)s2)ccn1
InChIInChI=1S/C16H22BrN3S/c1-4-20(5-2)9-7-14-10-13(6-8-18-14)16-19-12(3)15(11-17)21-16/h6,8,10H,4-5,7,9,11H2,1-3H3
InChIKeyBCWRSINBSDBCFS-UHFFFAOYSA-N
XLogP4.29
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine?
The IUPAC name of 2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine (CID 141431905) is 2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine is CCN(CC)CCc1cc(-c2nc(C)c(CBr)s2)ccn1.
What is the InChIKey of 2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine?
The InChIKey is BCWRSINBSDBCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3S/c1-4-20(5-2)9-7-14-10-13(6-8-18-14)16-19-12(3)15(11-17)21-16/h6,8,10H,4-5,7,9,11H2,1-3H3.
What are the key properties of 2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine?
2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine has a molecular weight of 368.34 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]-2-pyridinyl]-N,N-diethylethanamine is sourced from PubChem (CID 141431905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).