2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C23H29FN2O2S — CID 133255588

IUPAC2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1
InChIInChI=1S/C23H29FN2O2S/c1-17(2)25-23(28)18(3)26(15-20-11-7-8-12-21(20)24)22(27)13-14-29-16-19-9-5-4-6-10-19/h4-12,17-18H,13-16H2,1-3H3,(H,25,28)
InChIKeyJTODGVORICSEDI-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.39
Rot. Bonds10

About 2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133255588) has the molecular formula C23H29FN2O2S and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID133255588
Molecular FormulaC23H29FN2O2S
Molecular Weight416.56 g/mol
Exact Mass416.19
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1
InChIInChI=1S/C23H29FN2O2S/c1-17(2)25-23(28)18(3)26(15-20-11-7-8-12-21(20)24)22(27)13-14-29-16-19-9-5-4-6-10-19/h4-12,17-18H,13-16H2,1-3H3,(H,25,28)
InChIKeyJTODGVORICSEDI-UHFFFAOYSA-N
XLogP4.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100696482
2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133220865
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132662479
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132725389
(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100650154
2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194476
2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194395
2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132664236
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100683880
(2S)-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100511153
(2S)-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100511856
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132716028

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 133255588) is 2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is JTODGVORICSEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2S/c1-17(2)25-23(28)18(3)26(15-20-11-7-8-12-21(20)24)22(27)13-14-29-16-19-9-5-4-6-10-19/h4-12,17-18H,13-16H2,1-3H3,(H,25,28).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 416.56 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133255588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).