(2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide

C24H22N4O3S — CID 30002865

About (2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide

(2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide (PubChem CID 30002865) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is (2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
• PubChem CID: 30002865
• Molecular Formula: C24H22N4O3S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.14
• IUPAC Name: (2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
• SMILES: C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C24H22N4O3S/c1-15(23(29)25-18-12-11-16-7-3-4-8-17(16)13-18)32-24-27-26-22(28(24)2)21-14-30-19-9-5-6-10-20(19)31-21/h3-13,15,21H,14H2,1-2H3,(H,25,29)/t15-,21-/m1/s1
• InChIKey: BLQFMPRFHLVVMN-QVKFZJNVSA-N
• XLogP: 4.60
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide (CID 30002865) is (2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide.

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

The canonical SMILES for (2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide is C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)Nc1ccc2ccccc2c1.

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

The InChIKey is BLQFMPRFHLVVMN-QVKFZJNVSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15(23(29)25-18-12-11-16-7-3-4-8-17(16)13-18)32-24-27-26-22(28(24)2)21-14-30-19-9-5-6-10-20(19)31-21/h3-13,15,21H,14H2,1-2H3,(H,25,29)/t15-,21-/m1/s1.

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

(2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide has a molecular weight of 446.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide is sourced from PubChem (CID 30002865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).