N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C23H23Cl2N3O2S — CID 3916921

About N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3916921) has the molecular formula C23H23Cl2N3O2S and a molecular weight of 476.43 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 3916921
• Molecular Formula: C23H23Cl2N3O2S
• Molecular Weight: 476.43 g/mol
• Exact Mass: 475.09
• IUPAC Name: N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: O=C(Nc1c(Cl)cccc1Cl)N1CCC2(CC1)SCCN2C(=O)C=Cc1ccccc1
• InChI: InChI=1S/C23H23Cl2N3O2S/c24-18-7-4-8-19(25)21(18)26-22(30)27-13-11-23(12-14-27)28(15-16-31-23)20(29)10-9-17-5-2-1-3-6-17/h1-10H,11-16H2,(H,26,30)
• InChIKey: CWDIEYOERIDSGQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.43
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3916921) is N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is O=C(Nc1c(Cl)cccc1Cl)N1CCC2(CC1)SCCN2C(=O)C=Cc1ccccc1.

What is the InChIKey of N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is CWDIEYOERIDSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O2S/c24-18-7-4-8-19(25)21(18)26-22(30)27-13-11-23(12-14-27)28(15-16-31-23)20(29)10-9-17-5-2-1-3-6-17/h1-10H,11-16H2,(H,26,30).

What are the key properties of N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 476.43 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3916921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).