N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

C10H13ClN4S — CID 104879651

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1ncc(Cl)s1
InChIInChI=1S/C10H13ClN4S/c1-15-8(3-5-14-15)2-4-12-7-10-13-6-9(11)16-10/h3,5-6,12H,2,4,7H2,1H3
InChIKeySJJVSHSDIUVAMA-UHFFFAOYSA-N
MW256.76 g/mol
LogP1.86
Rot. Bonds5

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

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 104879651) has the molecular formula C10H13ClN4S and a molecular weight of 256.76 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
PubChem CID104879651
Molecular FormulaC10H13ClN4S
Molecular Weight256.76 g/mol
Exact Mass256.05
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1ncc(Cl)s1
InChIInChI=1S/C10H13ClN4S/c1-15-8(3-5-14-15)2-4-12-7-10-13-6-9(11)16-10/h3,5-6,12H,2,4,7H2,1H3
InChIKeySJJVSHSDIUVAMA-UHFFFAOYSA-N
XLogP1.86
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 51.86
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

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(2-methylpyrazol-3-yl)methanamine
CID 104878601
2-(2-methylpyrazol-3-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 104694332
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 107124058
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005329
N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106863335
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694434
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 104878939
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694498
2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 104694562
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-imidazol-1-ylethanamine
CID 104878423
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 113442257

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (CID 104879651) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is Cn1nccc1CCNCc1ncc(Cl)s1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is SJJVSHSDIUVAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4S/c1-15-8(3-5-14-15)2-4-12-7-10-13-6-9(11)16-10/h3,5-6,12H,2,4,7H2,1H3.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 256.76 g/mol, XLogP of 1.86, 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-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104879651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).