3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium

C18H25ClN3OS+ — CID 7124819

IUPAC3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCN(C(=O)CCl)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H24ClN3OS/c1-3-21(4-2)11-8-12-22(17(23)13-19)18-20-16(14-24-18)15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3/p+1
InChIKeyYBUBBJOQURPXSC-UHFFFAOYSA-O
MW366.94 g/mol
LogP2.70
Rot. Bonds9

About 3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium

3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium (PubChem CID 7124819) has the molecular formula C18H25ClN3OS+ and a molecular weight of 366.94 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium.

Molecular Properties

Compound Name3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium
PubChem CID7124819
Molecular FormulaC18H25ClN3OS+
Molecular Weight366.94 g/mol
Exact Mass366.14
IUPAC Name3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCN(C(=O)CCl)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H24ClN3OS/c1-3-21(4-2)11-8-12-22(17(23)13-19)18-20-16(14-24-18)15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3/p+1
InChIKeyYBUBBJOQURPXSC-UHFFFAOYSA-O
XLogP2.70
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.94
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium
CID 7124820
3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-propanoylamino]propyl-diethylazanium
CID 7130226
3-[acetyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]propyl-diethylazanium
CID 7130225
N-[3-(dimethylamino)propyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3173561
N-[3-(dimethylamino)propyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride
CID 171667861
1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 66727925
N-[3-(diethylamino)propyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 3189574
[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
CID 166336189
[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55998485
N-ethyl-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 861592
3-chloro-N-[3-(dimethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3189544
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7130234

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium?
The IUPAC name of 3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium (CID 7124819) is 3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium.
What is the SMILES notation for 3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium?
The canonical SMILES for 3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium is CC[NH+](CC)CCCN(C(=O)CCl)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium?
The InChIKey is YBUBBJOQURPXSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24ClN3OS/c1-3-21(4-2)11-8-12-22(17(23)13-19)18-20-16(14-24-18)15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3/p+1.
What are the key properties of 3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium?
3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium has a molecular weight of 366.94 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium is sourced from PubChem (CID 7124819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).