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

C20H26ClN3O2S — CID 4645719

IUPACN-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)C(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C20H26ClN3O2S/c1-3-5-10-22-19(25)17-14-27-18(23-17)13-24(11-6-4-2)20(26)15-8-7-9-16(21)12-15/h7-9,12,14H,3-6,10-11,13H2,1-2H3,(H,22,25)
InChIKeyQOEVPHDHRJCNHZ-UHFFFAOYSA-N
MW407.97 g/mol
LogP4.77
Rot. Bonds10

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

N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 4645719) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID4645719
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC NameN-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)C(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C20H26ClN3O2S/c1-3-5-10-22-19(25)17-14-27-18(23-17)13-24(11-6-4-2)20(26)15-8-7-9-16(21)12-15/h7-9,12,14H,3-6,10-11,13H2,1-2H3,(H,22,25)
InChIKeyQOEVPHDHRJCNHZ-UHFFFAOYSA-N
XLogP4.77
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 54.77
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-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4587471
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
N-butyl-2-[[butyl(cyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3323759
2-[[benzoyl(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 3277643
N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4001180
N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4300335
2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3256571
2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 3376378
2-[[(2,4-dichlorophenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 5192628
ethyl 2-[[(3-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4539285
N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3924207

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide (CID 4645719) is N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1csc(CN(CCCC)C(=O)c2cccc(Cl)c2)n1.
What is the InChIKey of N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QOEVPHDHRJCNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-3-5-10-22-19(25)17-14-27-18(23-17)13-24(11-6-4-2)20(26)15-8-7-9-16(21)12-15/h7-9,12,14H,3-6,10-11,13H2,1-2H3,(H,22,25).
What are the key properties of N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 407.97 g/mol, XLogP of 4.77, 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-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4645719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).