N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

C31H32ClF2N3O5S2 — CID 4521097

About N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 4521097) has the molecular formula C31H32ClF2N3O5S2 and a molecular weight of 664.20 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 4521097
• Molecular Formula: C31H32ClF2N3O5S2
• Molecular Weight: 664.20 g/mol
• Exact Mass: 663.14
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
• SMILES: COc1ccc(CCn2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs/c2=N\c2ccc(OC(F)(F)Cl)cc2)cc1OC
• InChI: InChI=1S/C31H32ClF2N3O5S2/c1-40-28-15-6-22(20-29(28)41-2)16-19-37-27(21-43-30(37)35-24-9-11-25(12-10-24)42-31(32,33)34)23-7-13-26(14-8-23)44(38,39)36-17-4-3-5-18-36/h6-15,20-21H,3-5,16-19H2,1-2H3/b35-30-
• InChIKey: PENCEKQREFMALV-GXVXDJONSA-N
• XLogP: 7.05
• TPSA: 82.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.20
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 4521097) is N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is COc1ccc(CCn2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs/c2=N\c2ccc(OC(F)(F)Cl)cc2)cc1OC.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The InChIKey is PENCEKQREFMALV-GXVXDJONSA-N. The full InChI is InChI=1S/C31H32ClF2N3O5S2/c1-40-28-15-6-22(20-29(28)41-2)16-19-37-27(21-43-30(37)35-24-9-11-25(12-10-24)42-31(32,33)34)23-7-13-26(14-8-23)44(38,39)36-17-4-3-5-18-36/h6-15,20-21H,3-5,16-19H2,1-2H3/b35-30-.

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?

N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 664.20 g/mol, XLogP of 7.05, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 4521097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).