N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

C20H23N7O2S — CID 126168065

About N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126168065) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126168065
• Molecular Formula: C20H23N7O2S
• Molecular Weight: 425.52 g/mol
• Exact Mass: 425.16
• IUPAC Name: N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ncccn2)n1C
• InChI: InChI=1S/C20H23N7O2S/c1-13(2)16(24-18(29)14-8-5-4-6-9-14)17-25-26-20(27(17)3)30-12-15(28)23-19-21-10-7-11-22-19/h4-11,13,16H,12H2,1-3H3,(H,24,29)(H,21,22,23,28)/t16-/m0/s1
• InChIKey: AYGTZOKNIRBJLN-INIZCTEOSA-N
• XLogP: 2.46
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.52
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126168065) is N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

What is the SMILES notation for N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The canonical SMILES for N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ncccn2)n1C.

What is the InChIKey of N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The InChIKey is AYGTZOKNIRBJLN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-13(2)16(24-18(29)14-8-5-4-6-9-14)17-25-26-20(27(17)3)30-12-15(28)23-19-21-10-7-11-22-19/h4-11,13,16H,12H2,1-3H3,(H,24,29)(H,21,22,23,28)/t16-/m0/s1.

What are the key properties of N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 425.52 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126168065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).