(1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide

C32H33Cl4N3O3S — CID 11855273

About (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide

(1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide (PubChem CID 11855273) has the molecular formula C32H33Cl4N3O3S and a molecular weight of 681.51 g/mol. Its IUPAC name is (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide
• PubChem CID: 11855273
• Molecular Formula: C32H33Cl4N3O3S
• Molecular Weight: 681.51 g/mol
• Exact Mass: 679.10
• IUPAC Name: (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide
• SMILES: Cc1cc(Cl)c(OCCOCc2ncc(C3=C(C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)[C@H]4CCC[C@@H](C3)N4)s2)c(Cl)c1
• InChI: InChI=1S/C32H33Cl4N3O3S/c1-18-12-24(34)31(25(35)13-18)42-11-10-41-17-28-37-15-27(43-28)22-14-20-5-3-7-26(38-20)29(22)32(40)39(21-8-9-21)16-19-4-2-6-23(33)30(19)36/h2,4,6,12-13,15,20-21,26,38H,3,5,7-11,14,16-17H2,1H3/t20-,26+/m0/s1
• InChIKey: JUECYMSNPCUTRC-RXFWQSSRSA-N
• XLogP: 8.52
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.51
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?

The IUPAC name of (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide (CID 11855273) is (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide.

What is the SMILES notation for (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?

The canonical SMILES for (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide is Cc1cc(Cl)c(OCCOCc2ncc(C3=C(C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)[C@H]4CCC[C@@H](C3)N4)s2)c(Cl)c1.

What is the InChIKey of (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?

The InChIKey is JUECYMSNPCUTRC-RXFWQSSRSA-N. The full InChI is InChI=1S/C32H33Cl4N3O3S/c1-18-12-24(34)31(25(35)13-18)42-11-10-41-17-28-37-15-27(43-28)22-14-20-5-3-7-26(38-20)29(22)32(40)39(21-8-9-21)16-19-4-2-6-23(33)30(19)36/h2,4,6,12-13,15,20-21,26,38H,3,5,7-11,14,16-17H2,1H3/t20-,26+/m0/s1.

What are the key properties of (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?

(1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide has a molecular weight of 681.51 g/mol, XLogP of 8.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide is sourced from PubChem (CID 11855273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).