2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide

C22H28BrN3O2S — CID 55436392

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)N(CCCN1CCOCC1)Cc1ccncc1
InChIInChI=1S/C22H28BrN3O2S/c1-18-15-20(23)3-4-21(18)29-17-22(27)26(16-19-5-7-24-8-6-19)10-2-9-25-11-13-28-14-12-25/h3-8,15H,2,9-14,16-17H2,1H3
InChIKeyVAJCFGOCWSVAMJ-UHFFFAOYSA-N
MW478.46 g/mol
LogP4.00
Rot. Bonds9

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 55436392) has the molecular formula C22H28BrN3O2S and a molecular weight of 478.46 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
PubChem CID55436392
Molecular FormulaC22H28BrN3O2S
Molecular Weight478.46 g/mol
Exact Mass477.11
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)N(CCCN1CCOCC1)Cc1ccncc1
InChIInChI=1S/C22H28BrN3O2S/c1-18-15-20(23)3-4-21(18)29-17-22(27)26(16-19-5-7-24-8-6-19)10-2-9-25-11-13-28-14-12-25/h3-8,15H,2,9-14,16-17H2,1H3
InChIKeyVAJCFGOCWSVAMJ-UHFFFAOYSA-N
XLogP4.00
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
CID 56564277
3-(3,4-dimethylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)propanamide
CID 56536604
2-(4-bromophenoxy)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)propanamide
CID 55436315
5-bromo-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
CID 56536352
3-(2,4-dimethylphenoxy)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)propanamide
CID 56536360
N-methyl-N-[2-[3-morpholin-4-ylpropyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 56536390
N-(3-morpholin-4-ylpropyl)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 56564590
3-(4-ethoxy-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
CID 86974616
2-(1-methylindol-3-yl)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
CID 56536378
1-acetyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydroindole-5-carboxamide
CID 56536785
3-methoxy-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)benzamide
CID 42701708
2-(2-methyl-4-oxoquinazolin-3-yl)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide
CID 56564495

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide (CID 55436392) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide is Cc1cc(Br)ccc1SCC(=O)N(CCCN1CCOCC1)Cc1ccncc1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is VAJCFGOCWSVAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O2S/c1-18-15-20(23)3-4-21(18)29-17-22(27)26(16-19-5-7-24-8-6-19)10-2-9-25-11-13-28-14-12-25/h3-8,15H,2,9-14,16-17H2,1H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 478.46 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 55436392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).