2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

C21H25FN2OS — CID 31591431

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(CSCc1ccc(F)cc1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H25FN2OS/c22-20-9-7-19(8-10-20)15-26-16-21(25)23-13-17-3-5-18(6-4-17)14-24-11-1-2-12-24/h3-10H,1-2,11-16H2,(H,23,25)
InChIKeyISMKSGDDHRAKPV-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.97
Rot. Bonds8

About 2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 31591431) has the molecular formula C21H25FN2OS and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID31591431
Molecular FormulaC21H25FN2OS
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(CSCc1ccc(F)cc1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H25FN2OS/c22-20-9-7-19(8-10-20)15-26-16-21(25)23-13-17-3-5-18(6-4-17)14-24-11-1-2-12-24/h3-10H,1-2,11-16H2,(H,23,25)
InChIKeyISMKSGDDHRAKPV-UHFFFAOYSA-N
XLogP3.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46766994
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 92679367
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46766984
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
N-[(4-ethylphenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 5045191
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767479
3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767349
3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767858
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40603897
N-[[4-(diethylamino)phenyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 100599953
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (CID 31591431) is 2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is O=C(CSCc1ccc(F)cc1)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is ISMKSGDDHRAKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2OS/c22-20-9-7-19(8-10-20)15-26-16-21(25)23-13-17-3-5-18(6-4-17)14-24-11-1-2-12-24/h3-10H,1-2,11-16H2,(H,23,25).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 372.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 31591431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).