2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide

C20H24BrN3OS — CID 37312156

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
SMILESCc1cc(SCC(=O)NCc2ccnc(N3CCCC3)c2)c(C)cc1Br
InChIInChI=1S/C20H24BrN3OS/c1-14-10-18(15(2)9-17(14)21)26-13-20(25)23-12-16-5-6-22-19(11-16)24-7-3-4-8-24/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,23,25)
InChIKeyJXCAVJPVHMLDQT-UHFFFAOYSA-N
MW434.40 g/mol
LogP4.47
Rot. Bonds6

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide (PubChem CID 37312156) has the molecular formula C20H24BrN3OS and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
PubChem CID37312156
Molecular FormulaC20H24BrN3OS
Molecular Weight434.40 g/mol
Exact Mass433.08
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
SMILESCc1cc(SCC(=O)NCc2ccnc(N3CCCC3)c2)c(C)cc1Br
InChIInChI=1S/C20H24BrN3OS/c1-14-10-18(15(2)9-17(14)21)26-13-20(25)23-12-16-5-6-22-19(11-16)24-7-3-4-8-24/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,23,25)
InChIKeyJXCAVJPVHMLDQT-UHFFFAOYSA-N
XLogP4.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide with MolForge

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 51162015
3-amino-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]butanamide
CID 119841392
2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 55534225
3-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propanamide
CID 119841583
2-ethoxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 52557964
2-hydroxy-2-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 111432227
3-amino-3-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propanamide
CID 119952941
3-bromo-2-hydroxy-5-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]benzamide
CID 71888974
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 55533993
4-amino-3-methoxy-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]butanamide
CID 120595080
4-(2-methylphenoxy)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]butanamide
CID 37313546
4-amino-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]butanamide;dihydrochloride
CID 119841403

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide (CID 37312156) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide is Cc1cc(SCC(=O)NCc2ccnc(N3CCCC3)c2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
The InChIKey is JXCAVJPVHMLDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3OS/c1-14-10-18(15(2)9-17(14)21)26-13-20(25)23-12-16-5-6-22-19(11-16)24-7-3-4-8-24/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,23,25).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide has a molecular weight of 434.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide is sourced from PubChem (CID 37312156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).