(2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

C20H23N5O2S2 — CID 41008065

About (2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

(2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 41008065) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 41008065
• Molecular Formula: C20H23N5O2S2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.13
• IUPAC Name: (2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• SMILES: C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1
• InChI: InChI=1S/C20H23N5O2S2/c1-5-10-25-17(11-15-6-8-16(27-4)9-7-15)23-24-20(25)29-14(3)18(26)22-19-21-13(2)12-28-19/h5-9,12,14H,1,10-11H2,2-4H3,(H,21,22,26)/t14-/m1/s1
• InChIKey: XHNCUUCUWOMSCJ-CQSZACIVSA-N
• XLogP: 3.95
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of (2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 41008065) is (2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for (2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for (2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1.

What is the InChIKey of (2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is XHNCUUCUWOMSCJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-5-10-25-17(11-15-6-8-16(27-4)9-7-15)23-24-20(25)29-14(3)18(26)22-19-21-13(2)12-28-19/h5-9,12,14H,1,10-11H2,2-4H3,(H,21,22,26)/t14-/m1/s1.

What are the key properties of (2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

(2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 429.57 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 41008065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).