N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide

C23H28N6O3S2 — CID 19636692

About N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide

N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 19636692) has the molecular formula C23H28N6O3S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 19636692
• Molecular Formula: C23H28N6O3S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.17
• IUPAC Name: N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)nnc1C(C)Oc1ccc(C)cc1
• InChI: InChI=1S/C23H28N6O3S2/c1-7-12-29-20(16(4)32-17-10-8-14(2)9-11-17)26-27-23(29)33-13-18(30)25-22-24-15(3)19(34-22)21(31)28(5)6/h7-11,16H,1,12-13H2,2-6H3,(H,24,25,30)
• InChIKey: AAOWEXFDYJICOD-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide (CID 19636692) is N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide is C=CCn1c(SCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)nnc1C(C)Oc1ccc(C)cc1.

What is the InChIKey of N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is AAOWEXFDYJICOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S2/c1-7-12-29-20(16(4)32-17-10-8-14(2)9-11-17)26-27-23(29)33-13-18(30)25-22-24-15(3)19(34-22)21(31)28(5)6/h7-11,16H,1,12-13H2,2-6H3,(H,24,25,30).

What are the key properties of N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide?

N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,4-trimethyl-2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 19636692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).