1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one

C19H25N5O2S — CID 167657399

About 1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one

1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one (PubChem CID 167657399) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one
• PubChem CID: 167657399
• Molecular Formula: C19H25N5O2S
• Molecular Weight: 387.51 g/mol
• Exact Mass: 387.17
• IUPAC Name: 1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one
• SMILES: CC1CN(C(=O)Cc2cccc([C@H](C)Sc3nncn3C)c2)CC(=O)N1C
• InChI: InChI=1S/C19H25N5O2S/c1-13-10-24(11-18(26)23(13)4)17(25)9-15-6-5-7-16(8-15)14(2)27-19-21-20-12-22(19)3/h5-8,12-14H,9-11H2,1-4H3/t13?,14-/m0/s1
• InChIKey: RLOMOPUBKLTJEV-KZUDCZAMSA-N
• XLogP: 1.90
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.51
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one?

The IUPAC name of 1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one (CID 167657399) is 1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one.

What is the SMILES notation for 1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one?

The canonical SMILES for 1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one is CC1CN(C(=O)Cc2cccc([C@H](C)Sc3nncn3C)c2)CC(=O)N1C.

What is the InChIKey of 1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one?

The InChIKey is RLOMOPUBKLTJEV-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-13-10-24(11-18(26)23(13)4)17(25)9-15-6-5-7-16(8-15)14(2)27-19-21-20-12-22(19)3/h5-8,12-14H,9-11H2,1-4H3/t13?,14-/m0/s1.

What are the key properties of 1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one?

1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one has a molecular weight of 387.51 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-dimethyl-4-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]piperazin-2-one is sourced from PubChem (CID 167657399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).