N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide

C29H30N2O4S — CID 121270299

About N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide

N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide (PubChem CID 121270299) has the molecular formula C29H30N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide
• PubChem CID: 121270299
• Molecular Formula: C29H30N2O4S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.21
• IUPAC Name: N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide
• SMILES: [2H]C([2H])(c1ccccc1OCCCCCc1cc(=O)[nH]s1)N(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
• InChI: InChI=1S/C29H30N2O4S/c32-28-19-25(36-30-28)8-2-1-5-17-34-27-9-4-3-7-23(27)20-31(24-15-16-24)29(33)22-13-11-21(12-14-22)26-10-6-18-35-26/h3-4,6-7,9-14,18-19,24H,1-2,5,8,15-17,20H2,(H,30,32)/i20D2
• InChIKey: ILPQYNLTBASUQS-FCLBBQIASA-N
• XLogP: 6.29
• TPSA: 75.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide?

The IUPAC name of N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide (CID 121270299) is N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide.

What is the SMILES notation for N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide?

The canonical SMILES for N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide is [2H]C([2H])(c1ccccc1OCCCCCc1cc(=O)[nH]s1)N(C(=O)c1ccc(-c2ccco2)cc1)C1CC1.

What is the InChIKey of N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide?

The InChIKey is ILPQYNLTBASUQS-FCLBBQIASA-N. The full InChI is InChI=1S/C29H30N2O4S/c32-28-19-25(36-30-28)8-2-1-5-17-34-27-9-4-3-7-23(27)20-31(24-15-16-24)29(33)22-13-11-21(12-14-22)26-10-6-18-35-26/h3-4,6-7,9-14,18-19,24H,1-2,5,8,15-17,20H2,(H,30,32)/i20D2.

What are the key properties of N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide?

N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide has a molecular weight of 504.65 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[dideuterio-[2-[5-(3-oxo-1,2-thiazol-5-yl)pentoxy]phenyl]methyl]-4-(furan-2-yl)benzamide is sourced from PubChem (CID 121270299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).