N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

C20H26ClN7OS — CID 89260578

About N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 89260578) has the molecular formula C20H26ClN7OS and a molecular weight of 448.00 g/mol. Its IUPAC name is N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 89260578
• Molecular Formula: C20H26ClN7OS
• Molecular Weight: 448.00 g/mol
• Exact Mass: 447.16
• IUPAC Name: N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
• SMILES: C=C(/C=C\C(=C/N)n1nncc1CNC(=O)c1ccc(Cl)s1)N1CCCN(C)CC1
• InChI: InChI=1S/C20H26ClN7OS/c1-15(27-9-3-8-26(2)10-11-27)4-5-16(12-22)28-17(14-24-25-28)13-23-20(29)18-6-7-19(21)30-18/h4-7,12,14H,1,3,8-11,13,22H2,2H3,(H,23,29)/b5-4-,16-12-
• InChIKey: YJTLQPXMLXBHOI-SYDDDOTGSA-N
• XLogP: 2.39
• TPSA: 92.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.00
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?

The IUPAC name of N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 89260578) is N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.

What is the SMILES notation for N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?

The canonical SMILES for N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is C=C(/C=C\C(=C/N)n1nncc1CNC(=O)c1ccc(Cl)s1)N1CCCN(C)CC1.

What is the InChIKey of N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?

The InChIKey is YJTLQPXMLXBHOI-SYDDDOTGSA-N. The full InChI is InChI=1S/C20H26ClN7OS/c1-15(27-9-3-8-26(2)10-11-27)4-5-16(12-22)28-17(14-24-25-28)13-23-20(29)18-6-7-19(21)30-18/h4-7,12,14H,1,3,8-11,13,22H2,2H3,(H,23,29)/b5-4-,16-12-.

What are the key properties of N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?

N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 448.00 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(1E,3Z)-1-amino-5-(4-methyl-1,4-diazepan-1-yl)hexa-1,3,5-trien-2-yl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 89260578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).