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

C20H25N7O2S2 — CID 17303729

About N,N,4-trimethyl-2-[[2-[[5-[(1-methylpyrrol-2-yl)methyl]-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-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 17303729) has the molecular formula C20H25N7O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is N,N,4-trimethyl-2-[[2-[[5-[(1-methylpyrrol-2-yl)methyl]-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-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 17303729
• Molecular Formula: C20H25N7O2S2
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.15
• IUPAC Name: N,N,4-trimethyl-2-[[2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CCn1c(Cc2cccn2C)nnc1SCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1
• InChI: InChI=1S/C20H25N7O2S2/c1-6-9-27-15(11-14-8-7-10-26(14)5)23-24-20(27)30-12-16(28)22-19-21-13(2)17(31-19)18(29)25(3)4/h6-8,10H,1,9,11-12H2,2-5H3,(H,21,22,28)
• InChIKey: CBXLOAKECVXKAQ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	2.59
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-methylpyrrol-2-yl)methyl]-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-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide (CID 17303729) is N,N,4-trimethyl-2-[[2-[[5-[(1-methylpyrrol-2-yl)methyl]-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-methylpyrrol-2-yl)methyl]-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-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide is C=CCn1c(Cc2cccn2C)nnc1SCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1.

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

The InChIKey is CBXLOAKECVXKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2S2/c1-6-9-27-15(11-14-8-7-10-26(14)5)23-24-20(27)30-12-16(28)22-19-21-13(2)17(31-19)18(29)25(3)4/h6-8,10H,1,9,11-12H2,2-5H3,(H,21,22,28).

What are the key properties of N,N,4-trimethyl-2-[[2-[[5-[(1-methylpyrrol-2-yl)methyl]-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-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 2.59, 9 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-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 17303729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).