4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide

C18H25BrN2OS — CID 57316623

IUPAC4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide
SMILESCSC1CCC(CNC(=O)c2ccc(Br)cc2)C1N1CCCC1
InChIInChI=1S/C18H25BrN2OS/c1-23-16-9-6-14(17(16)21-10-2-3-11-21)12-20-18(22)13-4-7-15(19)8-5-13/h4-5,7-8,14,16-17H,2-3,6,9-12H2,1H3,(H,20,22)
InChIKeyXPZNGLGEWHSHNE-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.78
Rot. Bonds5

About 4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide

4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide (PubChem CID 57316623) has the molecular formula C18H25BrN2OS and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide
PubChem CID57316623
Molecular FormulaC18H25BrN2OS
Molecular Weight397.38 g/mol
Exact Mass396.09
IUPAC Name4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide
SMILESCSC1CCC(CNC(=O)c2ccc(Br)cc2)C1N1CCCC1
InChIInChI=1S/C18H25BrN2OS/c1-23-16-9-6-14(17(16)21-10-2-3-11-21)12-20-18(22)13-4-7-15(19)8-5-13/h4-5,7-8,14,16-17H,2-3,6,9-12H2,1H3,(H,20,22)
InChIKeyXPZNGLGEWHSHNE-UHFFFAOYSA-N
XLogP3.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide?
The IUPAC name of 4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide (CID 57316623) is 4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide?
The canonical SMILES for 4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide is CSC1CCC(CNC(=O)c2ccc(Br)cc2)C1N1CCCC1.
What is the InChIKey of 4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide?
The InChIKey is XPZNGLGEWHSHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2OS/c1-23-16-9-6-14(17(16)21-10-2-3-11-21)12-20-18(22)13-4-7-15(19)8-5-13/h4-5,7-8,14,16-17H,2-3,6,9-12H2,1H3,(H,20,22).
What are the key properties of 4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide?
4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide has a molecular weight of 397.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-methylsulfanyl-2-pyrrolidin-1-ylcyclopentyl)methyl]benzamide is sourced from PubChem (CID 57316623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).