N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide

C33H38Cl2N4O3S — CID 15980670

About N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide

N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide (PubChem CID 15980670) has the molecular formula C33H38Cl2N4O3S and a molecular weight of 641.67 g/mol. Its IUPAC name is N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide
• PubChem CID: 15980670
• Molecular Formula: C33H38Cl2N4O3S
• Molecular Weight: 641.67 g/mol
• Exact Mass: 640.20
• IUPAC Name: N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide
• SMILES: Cc1cc(Cl)c(OCCOc2ncc(C3=C[C@@H]4CNC[C@@H](N4)C3CC(=O)N(Cc3cccc(C)c3C)C3CC3)s2)c(Cl)c1
• InChI: InChI=1S/C33H38Cl2N4O3S/c1-19-11-27(34)32(28(35)12-19)41-9-10-42-33-37-17-30(43-33)26-13-23-15-36-16-29(38-23)25(26)14-31(40)39(24-7-8-24)18-22-6-4-5-20(2)21(22)3/h4-6,11-13,17,23-25,29,36,38H,7-10,14-16,18H2,1-3H3/t23-,25?,29-/m1/s1
• InChIKey: IDWSSKYFNZEODJ-BOWUKJPASA-N
• XLogP: 6.36
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	6.36
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 N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide?

The IUPAC name of N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide (CID 15980670) is N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide.

What is the SMILES notation for N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide?

The canonical SMILES for N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide is Cc1cc(Cl)c(OCCOc2ncc(C3=C[C@@H]4CNC[C@@H](N4)C3CC(=O)N(Cc3cccc(C)c3C)C3CC3)s2)c(Cl)c1.

What is the InChIKey of N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide?

The InChIKey is IDWSSKYFNZEODJ-BOWUKJPASA-N. The full InChI is InChI=1S/C33H38Cl2N4O3S/c1-19-11-27(34)32(28(35)12-19)41-9-10-42-33-37-17-30(43-33)26-13-23-15-36-16-29(38-23)25(26)14-31(40)39(24-7-8-24)18-22-6-4-5-20(2)21(22)3/h4-6,11-13,17,23-25,29,36,38H,7-10,14-16,18H2,1-3H3/t23-,25?,29-/m1/s1.

What are the key properties of N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide?

N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide has a molecular weight of 641.67 g/mol, XLogP of 6.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[(1R,5S)-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-7-en-6-yl]-N-[(2,3-dimethylphenyl)methyl]acetamide is sourced from PubChem (CID 15980670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).