N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide

C20H25Cl2N3O2S — CID 4587471

IUPACN-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)C(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H25Cl2N3O2S/c1-3-5-9-23-19(26)17-13-28-18(24-17)12-25(10-6-4-2)20(27)15-8-7-14(21)11-16(15)22/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,23,26)
InChIKeyBGWCGQCQKXERHH-UHFFFAOYSA-N
MW442.41 g/mol
LogP5.42
Rot. Bonds10

About N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide

N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 4587471) has the molecular formula C20H25Cl2N3O2S and a molecular weight of 442.41 g/mol. Its IUPAC name is N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID4587471
Molecular FormulaC20H25Cl2N3O2S
Molecular Weight442.41 g/mol
Exact Mass441.10
IUPAC NameN-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)C(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H25Cl2N3O2S/c1-3-5-9-23-19(26)17-13-28-18(24-17)12-25(10-6-4-2)20(27)15-8-7-14(21)11-16(15)22/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,23,26)
InChIKeyBGWCGQCQKXERHH-UHFFFAOYSA-N
XLogP5.42
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.41
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4645719
2-[[acetyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 42765568
N-butyl-2-[[butyl(decanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5023262
2-[[(2,4-dichlorophenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 5192628
N-butyl-2-[[butyl(cyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3323759
N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4001180
2-[[(2,4-dichlorobenzoyl)-methylamino]methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 1196047
N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3924207
N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4300335
N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4991608
ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42768165
2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 3376378

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide (CID 4587471) is N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1csc(CN(CCCC)C(=O)c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BGWCGQCQKXERHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O2S/c1-3-5-9-23-19(26)17-13-28-18(24-17)12-25(10-6-4-2)20(27)15-8-7-14(21)11-16(15)22/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,23,26).
What are the key properties of N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 442.41 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4587471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).