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

C21H27F3N4O2S — CID 4300335

IUPACN-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)C(=O)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C21H27F3N4O2S/c1-3-5-11-25-19(29)17-14-31-18(26-17)13-28(12-6-4-2)20(30)27-16-10-8-7-9-15(16)21(22,23)24/h7-10,14H,3-6,11-13H2,1-2H3,(H,25,29)(H,27,30)
InChIKeyGJMBPGNFVQOVOJ-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.53
Rot. Bonds10

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

N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 4300335) has the molecular formula C21H27F3N4O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID4300335
Molecular FormulaC21H27F3N4O2S
Molecular Weight456.53 g/mol
Exact Mass456.18
IUPAC NameN-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)C(=O)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C21H27F3N4O2S/c1-3-5-11-25-19(29)17-14-31-18(26-17)13-28(12-6-4-2)20(30)27-16-10-8-7-9-15(16)21(22,23)24/h7-10,14H,3-6,11-13H2,1-2H3,(H,25,29)(H,27,30)
InChIKeyGJMBPGNFVQOVOJ-UHFFFAOYSA-N
XLogP5.53
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.53
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

N-propyl-2-[[propyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765731
ethyl 2-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3897626
N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4001180
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-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4645719
N-butyl-2-[[butyl(cyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3323759
methyl 2-[[(2-methylphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42766922
N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4587471
methyl 2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3969919
2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 3376378
2-[[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 42769572

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 4300335) is N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1csc(CN(CCCC)C(=O)Nc2ccccc2C(F)(F)F)n1.
What is the InChIKey of N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GJMBPGNFVQOVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2S/c1-3-5-11-25-19(29)17-14-31-18(26-17)13-28(12-6-4-2)20(30)27-16-10-8-7-9-15(16)21(22,23)24/h7-10,14H,3-6,11-13H2,1-2H3,(H,25,29)(H,27,30).
What are the key properties of N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-butyl-2-[[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 5.53, 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-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4300335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).