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

C21H30N4O2S — CID 4001180

IUPACN-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)C(=O)Nc2ccc(C)cc2)n1
InChIInChI=1S/C21H30N4O2S/c1-4-6-12-22-20(26)18-15-28-19(24-18)14-25(13-7-5-2)21(27)23-17-10-8-16(3)9-11-17/h8-11,15H,4-7,12-14H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyJJDDABMMQNQSLF-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.82
Rot. Bonds10

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

N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 4001180) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID4001180
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC NameN-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)C(=O)Nc2ccc(C)cc2)n1
InChIInChI=1S/C21H30N4O2S/c1-4-6-12-22-20(26)18-15-28-19(24-18)14-25(13-7-5-2)21(27)23-17-10-8-16(3)9-11-17/h8-11,15H,4-7,12-14H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyJJDDABMMQNQSLF-UHFFFAOYSA-N
XLogP4.82
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[acetyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 42765568
N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4300335
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-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 5126664
2-[[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 3411938
N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4587471
N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4645719
N-butyl-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
CID 3974707
N-hexyl-2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3324910
2-[[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4693411
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-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 4001180) is N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1csc(CN(CCCC)C(=O)Nc2ccc(C)cc2)n1.
What is the InChIKey of N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JJDDABMMQNQSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-4-6-12-22-20(26)18-15-28-19(24-18)14-25(13-7-5-2)21(27)23-17-10-8-16(3)9-11-17/h8-11,15H,4-7,12-14H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4001180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).