N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide

C18H29N5O3S — CID 100658901

About N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide

N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide (PubChem CID 100658901) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 100658901
• Molecular Formula: C18H29N5O3S
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.20
• IUPAC Name: N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
• SMILES: CSCC[C@@H](NC(C)=O)C(=O)N1CCC[C@@H](Oc2nccnc2N(C)C)C1
• InChI: InChI=1S/C18H29N5O3S/c1-13(24)21-15(7-11-27-4)18(25)23-10-5-6-14(12-23)26-17-16(22(2)3)19-8-9-20-17/h8-9,14-15H,5-7,10-12H2,1-4H3,(H,21,24)/t14-,15-/m1/s1
• InChIKey: WYHTZQUMIMSPRP-HUUCEWRRSA-N
• XLogP: 1.17
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide (CID 100658901) is N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide is CSCC[C@@H](NC(C)=O)C(=O)N1CCC[C@@H](Oc2nccnc2N(C)C)C1.

What is the InChIKey of N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?

The InChIKey is WYHTZQUMIMSPRP-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-13(24)21-15(7-11-27-4)18(25)23-10-5-6-14(12-23)26-17-16(22(2)3)19-8-9-20-17/h8-9,14-15H,5-7,10-12H2,1-4H3,(H,21,24)/t14-,15-/m1/s1.

What are the key properties of N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?

N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 100658901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).