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

C18H24FN3OS — CID 46673381

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)NCCSCc1ccccc1F
InChIInChI=1S/C18H24FN3OS/c1-13-16(14(2)22(3)21-13)8-9-18(23)20-10-11-24-12-15-6-4-5-7-17(15)19/h4-7H,8-12H2,1-3H3,(H,20,23)
InChIKeySBFACIRUFICGKK-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.16
Rot. Bonds8

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

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 46673381) has the molecular formula C18H24FN3OS and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID46673381
Molecular FormulaC18H24FN3OS
Molecular Weight349.48 g/mol
Exact Mass349.16
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)NCCSCc1ccccc1F
InChIInChI=1S/C18H24FN3OS/c1-13-16(14(2)22(3)21-13)8-9-18(23)20-10-11-24-12-15-6-4-5-7-17(15)19/h4-7H,8-12H2,1-3H3,(H,20,23)
InChIKeySBFACIRUFICGKK-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 36873203
1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951074
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78881294
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111362093
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111264656
3-amino-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 110460217
N-[(2-methoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24574499
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide
CID 77080920
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-phenylfuran-2-yl)propanamide
CID 18269193
3-(1,3-benzothiazol-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 8743818
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18288048
N-[2-(1H-indol-3-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 41359496

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 46673381) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)NCCSCc1ccccc1F.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is SBFACIRUFICGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3OS/c1-13-16(14(2)22(3)21-13)8-9-18(23)20-10-11-24-12-15-6-4-5-7-17(15)19/h4-7H,8-12H2,1-3H3,(H,20,23).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 349.48 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 46673381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).