N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine

C11H12ClN3S — CID 115683711

IUPACN-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESClc1ccc(CNCCc2cscn2)cn1
InChIInChI=1S/C11H12ClN3S/c12-11-2-1-9(6-14-11)5-13-4-3-10-7-16-8-15-10/h1-2,6-8,13H,3-5H2
InChIKeyIYSIYYBMNDKAOC-UHFFFAOYSA-N
MW253.76 g/mol
LogP2.52
Rot. Bonds5

About N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine

N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (PubChem CID 115683711) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
PubChem CID115683711
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESClc1ccc(CNCCc2cscn2)cn1
InChIInChI=1S/C11H12ClN3S/c12-11-2-1-9(6-14-11)5-13-4-3-10-7-16-8-15-10/h1-2,6-8,13H,3-5H2
InChIKeyIYSIYYBMNDKAOC-UHFFFAOYSA-N
XLogP2.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 81145010
4-[2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]aniline
CID 63825390
6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]pyridin-3-ol
CID 79794984
2-methyl-4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 63824138
N-[(5-chlorofuran-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63831322
2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 63830413
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 66473626
N-(pyridin-2-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine
CID 63829197
N-[(1-phenylpyrazol-4-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63829349
N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 81498822
N'-[(6-chloro-3-pyridinyl)methyl]propane-1,3-diamine;hydrochloride
CID 86584506
N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine
CID 115683638

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (CID 115683711) is N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is Clc1ccc(CNCCc2cscn2)cn1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is IYSIYYBMNDKAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c12-11-2-1-9(6-14-11)5-13-4-3-10-7-16-8-15-10/h1-2,6-8,13H,3-5H2.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 253.76 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 115683711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).