(1S,5R)-N-cyclopropyl-7-[2-[3-[(2,6-dichloro-4-methylphenoxy)methyl]azetidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C32H33Cl4N5O2S — CID 11973776

About (1S,5R)-N-cyclopropyl-7-[2-[3-[(2,6-dichloro-4-methylphenoxy)methyl]azetidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1S,5R)-N-cyclopropyl-7-[2-[3-[(2,6-dichloro-4-methylphenoxy)methyl]azetidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11973776) has the molecular formula C32H33Cl4N5O2S and a molecular weight of 693.53 g/mol. Its IUPAC name is (1S,5R)-N-cyclopropyl-7-[2-[3-[(2,6-dichloro-4-methylphenoxy)methyl]azetidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-N-cyclopropyl-7-[2-[3-[(2,6-dichloro-4-methylphenoxy)methyl]azetidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 11973776
• Molecular Formula: C32H33Cl4N5O2S
• Molecular Weight: 693.53 g/mol
• Exact Mass: 691.11
• IUPAC Name: (1S,5R)-N-cyclopropyl-7-[2-[3-[(2,6-dichloro-4-methylphenoxy)methyl]azetidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: Cc1cc(Cl)c(OCC2CN(c3ncc(C4=C(C(=O)N(Cc5cccc(Cl)c5Cl)C5CC5)[C@@H]5CNC[C@H](C4)N5)s3)C2)c(Cl)c1
• InChI: InChI=1S/C32H33Cl4N5O2S/c1-17-7-24(34)30(25(35)8-17)43-16-18-13-40(14-18)32-38-12-27(44-32)22-9-20-10-37-11-26(39-20)28(22)31(42)41(21-5-6-21)15-19-3-2-4-23(33)29(19)36/h2-4,7-8,12,18,20-21,26,37,39H,5-6,9-11,13-16H2,1H3/t20-,26-/m0/s1
• InChIKey: YHINZESPMMCQLL-FNZWTVRRSA-N
• XLogP: 6.86
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.53
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-cyclopropyl-7-[2-[3-[(2,6-dichloro-4-methylphenoxy)methyl]azetidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of (1S,5R)-N-cyclopropyl-7-[2-[3-[(2,6-dichloro-4-methylphenoxy)methyl]azetidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11973776) is (1S,5R)-N-cyclopropyl-7-[2-[3-[(2,6-dichloro-4-methylphenoxy)methyl]azetidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

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

The canonical SMILES for (1S,5R)-N-cyclopropyl-7-[2-[3-[(2,6-dichloro-4-methylphenoxy)methyl]azetidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is Cc1cc(Cl)c(OCC2CN(c3ncc(C4=C(C(=O)N(Cc5cccc(Cl)c5Cl)C5CC5)[C@@H]5CNC[C@H](C4)N5)s3)C2)c(Cl)c1.

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

The InChIKey is YHINZESPMMCQLL-FNZWTVRRSA-N. The full InChI is InChI=1S/C32H33Cl4N5O2S/c1-17-7-24(34)30(25(35)8-17)43-16-18-13-40(14-18)32-38-12-27(44-32)22-9-20-10-37-11-26(39-20)28(22)31(42)41(21-5-6-21)15-19-3-2-4-23(33)29(19)36/h2-4,7-8,12,18,20-21,26,37,39H,5-6,9-11,13-16H2,1H3/t20-,26-/m0/s1.

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

(1S,5R)-N-cyclopropyl-7-[2-[3-[(2,6-dichloro-4-methylphenoxy)methyl]azetidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 693.53 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-N-cyclopropyl-7-[2-[3-[(2,6-dichloro-4-methylphenoxy)methyl]azetidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11973776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).