N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide

C21H25ClN4OS — CID 23611611

IUPACN-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCNC(=O)c1sc(-n2nc(C)c(Cc3ccccc3Cl)c2C)nc1C
InChIInChI=1S/C21H25ClN4OS/c1-5-6-11-23-20(27)19-14(3)24-21(28-19)26-15(4)17(13(2)25-26)12-16-9-7-8-10-18(16)22/h7-10H,5-6,11-12H2,1-4H3,(H,23,27)
InChIKeyWFVOOKVDHAHWLN-UHFFFAOYSA-N
MW416.98 g/mol
LogP5.03
Rot. Bonds7

About N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide

N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 23611611) has the molecular formula C21H25ClN4OS and a molecular weight of 416.98 g/mol. Its IUPAC name is N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID23611611
Molecular FormulaC21H25ClN4OS
Molecular Weight416.98 g/mol
Exact Mass416.14
IUPAC NameN-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCNC(=O)c1sc(-n2nc(C)c(Cc3ccccc3Cl)c2C)nc1C
InChIInChI=1S/C21H25ClN4OS/c1-5-6-11-23-20(27)19-14(3)24-21(28-19)26-15(4)17(13(2)25-26)12-16-9-7-8-10-18(16)22/h7-10H,5-6,11-12H2,1-4H3,(H,23,27)
InChIKeyWFVOOKVDHAHWLN-UHFFFAOYSA-N
XLogP5.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.98
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide
CID 46265407
2-(4-benzyl-3,5-dimethylpyrazol-1-yl)-N-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 46263568
N-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 110676610
N-butyl-2-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide
CID 46265315
2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-N-(2,6-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 23611671
2-(4-benzyl-3,5-dimethylpyrazol-1-yl)-N-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46263558
4-methyl-N-(3-phenylpropyl)-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 20889831
2-benzyl-N-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084159
4-methyl-2-(N-methylanilino)-N-pentyl-1,3-thiazole-5-carboxamide
CID 30141824
methyl 2-[[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate
CID 23611683
N-(3-acetylphenyl)-2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 23611669
N-(3-aminopropyl)-2-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 84613523

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 23611611) is N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide is CCCCNC(=O)c1sc(-n2nc(C)c(Cc3ccccc3Cl)c2C)nc1C.
What is the InChIKey of N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is WFVOOKVDHAHWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4OS/c1-5-6-11-23-20(27)19-14(3)24-21(28-19)26-15(4)17(13(2)25-26)12-16-9-7-8-10-18(16)22/h7-10H,5-6,11-12H2,1-4H3,(H,23,27).
What are the key properties of N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 416.98 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 23611611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).