2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide

C28H29FN4O4S — CID 58712787

About 2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide

2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide (PubChem CID 58712787) has the molecular formula C28H29FN4O4S and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide
• PubChem CID: 58712787
• Molecular Formula: C28H29FN4O4S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.19
• IUPAC Name: 2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide
• SMILES: Cc1csc(NC(=O)c2cccc(CN3CCC4(CC3)OCCO4)c2)c1C(=O)N/N=C/c1ccc(F)cc1
• InChI: InChI=1S/C28H29FN4O4S/c1-19-18-38-27(24(19)26(35)32-30-16-20-5-7-23(29)8-6-20)31-25(34)22-4-2-3-21(15-22)17-33-11-9-28(10-12-33)36-13-14-37-28/h2-8,15-16,18H,9-14,17H2,1H3,(H,31,34)(H,32,35)/b30-16+
• InChIKey: VYPVIZOYDYWKOM-OKCVXOCRSA-N
• XLogP: 4.55
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide?

The IUPAC name of 2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide (CID 58712787) is 2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide.

What is the SMILES notation for 2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide?

The canonical SMILES for 2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide is Cc1csc(NC(=O)c2cccc(CN3CCC4(CC3)OCCO4)c2)c1C(=O)N/N=C/c1ccc(F)cc1.

What is the InChIKey of 2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide?

The InChIKey is VYPVIZOYDYWKOM-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H29FN4O4S/c1-19-18-38-27(24(19)26(35)32-30-16-20-5-7-23(29)8-6-20)31-25(34)22-4-2-3-21(15-22)17-33-11-9-28(10-12-33)36-13-14-37-28/h2-8,15-16,18H,9-14,17H2,1H3,(H,31,34)(H,32,35)/b30-16+.

What are the key properties of 2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide?

2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 58712787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).