4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide

C22H42N4OS — CID 171133620

IUPAC4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1sc(NCC)nc1N
InChIInChI=1S/C22H42N4OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(27)19-20(23)26-22(28-19)24-4-2/h3-18,23H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyWMKALUJTAJSLIC-UHFFFAOYSA-N
MW410.67 g/mol
LogP6.37
Rot. Bonds18

About 4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide

4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide (PubChem CID 171133620) has the molecular formula C22H42N4OS and a molecular weight of 410.67 g/mol. Its IUPAC name is 4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide
PubChem CID171133620
Molecular FormulaC22H42N4OS
Molecular Weight410.67 g/mol
Exact Mass410.31
IUPAC Name4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1sc(NCC)nc1N
InChIInChI=1S/C22H42N4OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(27)19-20(23)26-22(28-19)24-4-2/h3-18,23H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyWMKALUJTAJSLIC-UHFFFAOYSA-N
XLogP6.37
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-hexyl-2-(propylamino)-1,3-thiazole-5-carboxamide
CID 116666768
4-amino-2-(cyclopropylamino)-N-octyl-1,3-thiazole-5-carboxamide
CID 116672019
4-amino-2-(ethylamino)-N-[3-oxo-3-(propylamino)propyl]-1,3-thiazole-5-carboxamide
CID 116664869
4-amino-N-(5-methylhexyl)-2-(propylamino)-1,3-thiazole-5-carboxamide
CID 116671828
4-amino-2-(ethylamino)-N-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide
CID 116665947
4-amino-2-(ethylamino)-N-[2-[ethyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 116665505
4-amino-2-(ethylamino)-N-(3-pyrazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 116672549
4-amino-N-[2-(dimethylsulfamoyl)ethyl]-2-(ethylamino)-1,3-thiazole-5-carboxamide
CID 106343636
4-amino-2-(ethylamino)-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 116667670
4-amino-N-(5-hydroxypentyl)-2-(2-methoxyethylamino)-1,3-thiazole-5-carboxamide
CID 107324454
4-amino-N-(2-butoxyethyl)-2-(propylamino)-1,3-thiazole-5-carboxamide
CID 116664892
4-amino-2-(ethylamino)-N-[2-(2-methylpropoxy)ethyl]-1,3-thiazole-5-carboxamide
CID 116673637

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide (CID 171133620) is 4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide is CCCCCCCCCCCCCCCCNC(=O)c1sc(NCC)nc1N.
What is the InChIKey of 4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide?
The InChIKey is WMKALUJTAJSLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(27)19-20(23)26-22(28-19)24-4-2/h3-18,23H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide?
4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide has a molecular weight of 410.67 g/mol, XLogP of 6.37, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(ethylamino)-N-hexadecyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 171133620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).