[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate

C24H28N4O4S — CID 36644566

IUPAC[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)COC(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C24H28N4O4S/c1-17-21(18(2)28(27-17)14-19-7-4-3-5-8-19)13-26-22(29)15-32-23(30)9-6-11-25-24(31)20-10-12-33-16-20/h3-5,7-8,10,12,16H,6,9,11,13-15H2,1-2H3,(H,25,31)(H,26,29)
InChIKeySSNHAULINOGGAS-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.98
Rot. Bonds11

About [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate

[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate (PubChem CID 36644566) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
PubChem CID36644566
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)COC(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C24H28N4O4S/c1-17-21(18(2)28(27-17)14-19-7-4-3-5-8-19)13-26-22(29)15-32-23(30)9-6-11-25-24(31)20-10-12-33-16-20/h3-5,7-8,10,12,16H,6,9,11,13-15H2,1-2H3,(H,25,31)(H,26,29)
InChIKeySSNHAULINOGGAS-UHFFFAOYSA-N
XLogP2.98
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate 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

[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate
CID 55467846
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 36734127
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 16578756
N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-3-oxopropyl]-2-methylbenzamide
CID 8944660
N-[4-[(1-benzyl-3-tert-butylpyrazol-5-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 55555083
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 55541537
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119694423
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 51278295
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 8944686

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate?
The IUPAC name of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate (CID 36644566) is [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate.
What is the SMILES notation for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate?
The canonical SMILES for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)COC(=O)CCCNC(=O)c1ccsc1.
What is the InChIKey of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate?
The InChIKey is SSNHAULINOGGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-17-21(18(2)28(27-17)14-19-7-4-3-5-8-19)13-26-22(29)15-32-23(30)9-6-11-25-24(31)20-10-12-33-16-20/h3-5,7-8,10,12,16H,6,9,11,13-15H2,1-2H3,(H,25,31)(H,26,29).
What are the key properties of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate?
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate has a molecular weight of 468.58 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate is sourced from PubChem (CID 36644566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).