5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

C22H28Cl2N4O3S — CID 168582616

About 5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 168582616) has the molecular formula C22H28Cl2N4O3S and a molecular weight of 499.46 g/mol. Its IUPAC name is 5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• PubChem CID: 168582616
• Molecular Formula: C22H28Cl2N4O3S
• Molecular Weight: 499.46 g/mol
• Exact Mass: 498.13
• IUPAC Name: 5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• SMILES: COCCCN1CCC(NC(=O)c2cc(Cl)c(NCc3cnc(Cl)s3)c3c2OCC3)CC1
• InChI: InChI=1S/C22H28Cl2N4O3S/c1-30-9-2-6-28-7-3-14(4-8-28)27-21(29)17-11-18(23)19(16-5-10-31-20(16)17)25-12-15-13-26-22(24)32-15/h11,13-14,25H,2-10,12H2,1H3,(H,27,29)
• InChIKey: WIBGQCFQJOTZRW-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.46
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The IUPAC name of 5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 168582616) is 5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

What is the SMILES notation for 5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The canonical SMILES for 5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is COCCCN1CCC(NC(=O)c2cc(Cl)c(NCc3cnc(Cl)s3)c3c2OCC3)CC1.

What is the InChIKey of 5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The InChIKey is WIBGQCFQJOTZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O3S/c1-30-9-2-6-28-7-3-14(4-8-28)27-21(29)17-11-18(23)19(16-5-10-31-20(16)17)25-12-15-13-26-22(24)32-15/h11,13-14,25H,2-10,12H2,1H3,(H,27,29).

What are the key properties of 5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 499.46 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 168582616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).