N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H23N5O3S — CID 29352075

About N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 29352075) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 29352075
• Molecular Formula: C19H23N5O3S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.15
• IUPAC Name: N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C
• InChI: InChI=1S/C19H23N5O3S/c1-12(2)19(3,11-20)21-16(25)10-28-18-23-22-17(24(18)4)15-9-26-13-7-5-6-8-14(13)27-15/h5-8,12,15H,9-10H2,1-4H3,(H,21,25)/t15-,19-/m1/s1
• InChIKey: CQCNCRPMFLOOKM-DNVCBOLYSA-N
• XLogP: 2.47
• TPSA: 102.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 29352075) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C.

What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is CQCNCRPMFLOOKM-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-12(2)19(3,11-20)21-16(25)10-28-18-23-22-17(24(18)4)15-9-26-13-7-5-6-8-14(13)27-15/h5-8,12,15H,9-10H2,1-4H3,(H,21,25)/t15-,19-/m1/s1.

What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 401.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 29352075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).