4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

C21H28ClN5O3S — CID 68792041

IUPAC4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCCCNC(=O)N(CCCC)C(=O)c1nsc(C(=O)NCc2ccccc2Cl)c1N
InChIInChI=1S/C21H28ClN5O3S/c1-3-5-11-24-21(30)27(12-6-4-2)20(29)17-16(23)18(31-26-17)19(28)25-13-14-9-7-8-10-15(14)22/h7-10H,3-6,11-13,23H2,1-2H3,(H,24,30)(H,25,28)
InChIKeyWIQXACRRMUSIFJ-UHFFFAOYSA-N
MW466.01 g/mol
LogP4.06
Rot. Bonds10

About 4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 68792041) has the molecular formula C21H28ClN5O3S and a molecular weight of 466.01 g/mol. Its IUPAC name is 4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID68792041
Molecular FormulaC21H28ClN5O3S
Molecular Weight466.01 g/mol
Exact Mass465.16
IUPAC Name4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCCCNC(=O)N(CCCC)C(=O)c1nsc(C(=O)NCc2ccccc2Cl)c1N
InChIInChI=1S/C21H28ClN5O3S/c1-3-5-11-24-21(30)27(12-6-4-2)20(29)17-16(23)18(31-26-17)19(28)25-13-14-9-7-8-10-15(14)22/h7-10H,3-6,11-13,23H2,1-2H3,(H,24,30)(H,25,28)
InChIKeyWIQXACRRMUSIFJ-UHFFFAOYSA-N
XLogP4.06
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-N-[(2-chlorophenyl)methyl]-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 53331410
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CID 53331405
4-amino-3-N-[(2-chlorophenyl)methyl]-5-N-[(5-methylfuran-2-yl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 46395371
4-amino-3-N-[(2-chlorophenyl)methyl]-5-N-cycloheptyl-1,2-thiazole-3,5-dicarboxamide
CID 53331408
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CID 95182977
4-amino-3-N-[(2-chlorophenyl)methyl]-5-N-(1-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 53331402
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CID 46395379
N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide
CID 108962687
5-N-butyl-3-N-[(2-chlorophenyl)methyl]-5-N-methylpyridine-3,5-dicarboxamide
CID 109105659
N-[(2-chlorophenyl)methyl]-3-methylthiophene-2-carboxamide
CID 2481080
4-N-[(2-chlorophenyl)methyl]-1-N-pentylcyclohexane-1,4-dicarboxamide
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4-amino-N-[(2-methoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)-1,2-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 68792041) is 4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is CCCCNC(=O)N(CCCC)C(=O)c1nsc(C(=O)NCc2ccccc2Cl)c1N.
What is the InChIKey of 4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is WIQXACRRMUSIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3S/c1-3-5-11-24-21(30)27(12-6-4-2)20(29)17-16(23)18(31-26-17)19(28)25-13-14-9-7-8-10-15(14)22/h7-10H,3-6,11-13,23H2,1-2H3,(H,24,30)(H,25,28).
What are the key properties of 4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 466.01 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-N-butyl-3-N-(butylcarbamoyl)-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 68792041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).