3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide

C16H23N3O2S — CID 72885788

IUPAC3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide
SMILESCCCSc1ccccc1NC(=O)N1CCC(NC(C)=O)C1
InChIInChI=1S/C16H23N3O2S/c1-3-10-22-15-7-5-4-6-14(15)18-16(21)19-9-8-13(11-19)17-12(2)20/h4-7,13H,3,8-11H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyAVLFIBANEMEVKZ-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.93
Rot. Bonds5

About 3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide

3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide (PubChem CID 72885788) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide
PubChem CID72885788
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide
SMILESCCCSc1ccccc1NC(=O)N1CCC(NC(C)=O)C1
InChIInChI=1S/C16H23N3O2S/c1-3-10-22-15-7-5-4-6-14(15)18-16(21)19-9-8-13(11-19)17-12(2)20/h4-7,13H,3,8-11H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyAVLFIBANEMEVKZ-UHFFFAOYSA-N
XLogP2.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide (CID 72885788) is 3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide is CCCSc1ccccc1NC(=O)N1CCC(NC(C)=O)C1.
What is the InChIKey of 3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is AVLFIBANEMEVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-3-10-22-15-7-5-4-6-14(15)18-16(21)19-9-8-13(11-19)17-12(2)20/h4-7,13H,3,8-11H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide?
3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 72885788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).