[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone

C23H25N5OS — CID 142153994

About [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone (PubChem CID 142153994) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone
• PubChem CID: 142153994
• Molecular Formula: C23H25N5OS
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.18
• IUPAC Name: [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone
• SMILES: CCc1c#ccc(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c1
• InChI: InChI=1S/C23H25N5OS/c1-3-16-5-4-6-17(15-16)20(29)21-22(24)26-23(30-21)25-18-7-9-19(10-8-18)28-13-11-27(2)12-14-28/h6-10,15H,3,11-14,24H2,1-2H3,(H,25,26)
• InChIKey: CZPFUYKPQVZOFV-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 74.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone?

The IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone (CID 142153994) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone.

What is the SMILES notation for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone?

The canonical SMILES for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone is CCc1c#ccc(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c1.

What is the InChIKey of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone?

The InChIKey is CZPFUYKPQVZOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-3-16-5-4-6-17(15-16)20(29)21-22(24)26-23(30-21)25-18-7-9-19(10-8-18)28-13-11-27(2)12-14-28/h6-10,15H,3,11-14,24H2,1-2H3,(H,25,26).

What are the key properties of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone?

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone has a molecular weight of 419.55 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone is sourced from PubChem (CID 142153994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).