N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide

C17H18BrN3O2S — CID 661013

About N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide (PubChem CID 661013) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
• PubChem CID: 661013
• Molecular Formula: C17H18BrN3O2S
• Molecular Weight: 408.32 g/mol
• Exact Mass: 407.03
• IUPAC Name: N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
• SMILES: CC(C)C1CC(=O)NC(SCC(=O)Nc2ccc(Br)cc2)=C1C#N
• InChI: InChI=1S/C17H18BrN3O2S/c1-10(2)13-7-15(22)21-17(14(13)8-19)24-9-16(23)20-12-5-3-11(18)4-6-12/h3-6,10,13H,7,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: MNLCOCZNADTZDN-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.32
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide (CID 661013) is N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide is CC(C)C1CC(=O)NC(SCC(=O)Nc2ccc(Br)cc2)=C1C#N.

What is the InChIKey of N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide?

The InChIKey is MNLCOCZNADTZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-10(2)13-7-15(22)21-17(14(13)8-19)24-9-16(23)20-12-5-3-11(18)4-6-12/h3-6,10,13H,7,9H2,1-2H3,(H,20,23)(H,21,22).

What are the key properties of N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide?

N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide has a molecular weight of 408.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 661013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).