N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine

C9H11ClN4S — CID 104878423

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine
SMILESClc1cnc(CNCCn2ccnc2)s1
InChIInChI=1S/C9H11ClN4S/c10-8-5-13-9(15-8)6-11-1-3-14-4-2-12-7-14/h2,4-5,7,11H,1,3,6H2
InChIKeyAFOUBXHJXVFCAW-UHFFFAOYSA-N
MW242.74 g/mol
LogP1.78
Rot. Bonds5

About N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine (PubChem CID 104878423) has the molecular formula C9H11ClN4S and a molecular weight of 242.74 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine
PubChem CID104878423
Molecular FormulaC9H11ClN4S
Molecular Weight242.74 g/mol
Exact Mass242.04
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine
SMILESClc1cnc(CNCCn2ccnc2)s1
InChIInChI=1S/C9H11ClN4S/c10-8-5-13-9(15-8)6-11-1-3-14-4-2-12-7-14/h2,4-5,7,11H,1,3,6H2
InChIKeyAFOUBXHJXVFCAW-UHFFFAOYSA-N
XLogP1.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.74
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-imidazol-1-yl-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 62999538
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(triazol-1-yl)ethanamine
CID 104879611
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104879651
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 107124058
N-[(5-chloro-1,3-thiazol-2-yl)methyl]pyrimidin-2-amine
CID 130736430
N-[(2-chloro-5-fluorophenyl)methyl]-2-imidazol-1-ylethanamine
CID 102615563
2-imidazol-1-yl-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 114936698
3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 104878480
2-imidazol-1-yl-N-[(1-propylimidazol-2-yl)methyl]ethanamine
CID 62956678
N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine
CID 104878439
2-chloro-5-(imidazol-1-ylmethyl)-1,3-thiazole
CID 1488034
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(1-methylpyrazol-4-yl)methanamine
CID 104878846

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine (CID 104878423) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine is Clc1cnc(CNCCn2ccnc2)s1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine?
The InChIKey is AFOUBXHJXVFCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4S/c10-8-5-13-9(15-8)6-11-1-3-14-4-2-12-7-14/h2,4-5,7,11H,1,3,6H2.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine has a molecular weight of 242.74 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-imidazol-1-ylethanamine is sourced from PubChem (CID 104878423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).