(2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H21ClN4O3S — CID 40799428

About (2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 40799428) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is (2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 40799428
• Molecular Formula: C22H21ClN4O3S
• Molecular Weight: 456.96 g/mol
• Exact Mass: 456.10
• IUPAC Name: (2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C22H21ClN4O3S/c1-3-11-27-20(19-13-29-17-9-4-5-10-18(17)30-19)25-26-22(27)31-14(2)21(28)24-16-8-6-7-15(23)12-16/h3-10,12,14,19H,1,11,13H2,2H3,(H,24,28)/t14-,19-/m1/s1
• InChIKey: IYSVVJDGTCPTLS-AUUYWEPGSA-N
• XLogP: 4.75
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.96
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of (2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 40799428) is (2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for (2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for (2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@H]1COc2ccccc2O1.

What is the InChIKey of (2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is IYSVVJDGTCPTLS-AUUYWEPGSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-3-11-27-20(19-13-29-17-9-4-5-10-18(17)30-19)25-26-22(27)31-14(2)21(28)24-16-8-6-7-15(23)12-16/h3-10,12,14,19H,1,11,13H2,2H3,(H,24,28)/t14-,19-/m1/s1.

What are the key properties of (2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

(2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 456.96 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 40799428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).