N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide

C18H24FN3OS — CID 77080920

IUPACN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCCCSCc2ccccc2F)c(C)c1C
InChIInChI=1S/C18H24FN3OS/c1-13-14(2)21-22(15(13)3)11-18(23)20-9-6-10-24-12-16-7-4-5-8-17(16)19/h4-5,7-8H,6,9-12H2,1-3H3,(H,20,23)
InChIKeyHNRDOOUBANKJMT-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.39
Rot. Bonds8

About N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide

N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide (PubChem CID 77080920) has the molecular formula C18H24FN3OS and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide
PubChem CID77080920
Molecular FormulaC18H24FN3OS
Molecular Weight349.48 g/mol
Exact Mass349.16
IUPAC NameN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)NCCCSCc2ccccc2F)c(C)c1C
InChIInChI=1S/C18H24FN3OS/c1-13-14(2)21-22(15(13)3)11-18(23)20-9-6-10-24-12-16-7-4-5-8-17(16)19/h4-5,7-8H,6,9-12H2,1-3H3,(H,20,23)
InChIKeyHNRDOOUBANKJMT-UHFFFAOYSA-N
XLogP3.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.39
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-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46673381
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 77095977
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30242959
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 79756144
2-fluoro-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide
CID 110716746
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-methyl-4-oxoquinazoline-7-carboxamide
CID 77095802
2-ethylsulfanyl-N-[3-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide
CID 118787349
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30219675
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78881294
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea
CID 55769039
2-(2,4-dioxopyrimidin-1-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 9490208
N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 46653254

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide (CID 77080920) is N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide is Cc1nn(CC(=O)NCCCSCc2ccccc2F)c(C)c1C.
What is the InChIKey of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide?
The InChIKey is HNRDOOUBANKJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3OS/c1-13-14(2)21-22(15(13)3)11-18(23)20-9-6-10-24-12-16-7-4-5-8-17(16)19/h4-5,7-8H,6,9-12H2,1-3H3,(H,20,23).
What are the key properties of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide?
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide has a molecular weight of 349.48 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 77080920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).