[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate

C22H25N3O3S2 — CID 55998485

IUPAC[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCCN(C(=O)COC(=O)c1scnc1C)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H25N3O3S2/c1-3-4-5-9-12-25(19(26)13-28-21(27)20-16(2)23-15-30-20)22-24-18(14-29-22)17-10-7-6-8-11-17/h6-8,10-11,14-15H,3-5,9,12-13H2,1-2H3
InChIKeyLFWAOXXWXMBRFF-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.35
Rot. Bonds10

About [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate

[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55998485) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55998485
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCCN(C(=O)COC(=O)c1scnc1C)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H25N3O3S2/c1-3-4-5-9-12-25(19(26)13-28-21(27)20-16(2)23-15-30-20)22-24-18(14-29-22)17-10-7-6-8-11-17/h6-8,10-11,14-15H,3-5,9,12-13H2,1-2H3
InChIKeyLFWAOXXWXMBRFF-UHFFFAOYSA-N
XLogP5.35
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
CID 26011641
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
N-[3-(diethylamino)propyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 3189574
3-[(2-chloroacetyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl-diethylazanium
CID 7124819
N-ethyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 1172644
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
diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium
CID 7124820
N-(3-morpholin-4-ylpropyl)-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride
CID 171667869
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate
CID 7483824
N-[3-(diethylamino)propyl]-3,4,5-trimethoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173578

Frequently Asked Questions

What is the IUPAC name of [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate (CID 55998485) is [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate is CCCCCCN(C(=O)COC(=O)c1scnc1C)c1nc(-c2ccccc2)cs1.
What is the InChIKey of [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LFWAOXXWXMBRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-3-4-5-9-12-25(19(26)13-28-21(27)20-16(2)23-15-30-20)22-24-18(14-29-22)17-10-7-6-8-11-17/h6-8,10-11,14-15H,3-5,9,12-13H2,1-2H3.
What are the key properties of [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate?
[2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[hexyl-(4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55998485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).