N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide

C28H34Cl2FN3O3S — CID 144850421

About N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide

N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide (PubChem CID 144850421) has the molecular formula C28H34Cl2FN3O3S and a molecular weight of 582.57 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
• PubChem CID: 144850421
• Molecular Formula: C28H34Cl2FN3O3S
• Molecular Weight: 582.57 g/mol
• Exact Mass: 581.17
• IUPAC Name: N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
• SMILES: COCC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NSN3CCC3)cc2C2CC2)CC1
• InChI: InChI=1S/C28H34Cl2FN3O3S/c1-36-17-26(20-11-21(29)13-22(30)12-20)33-9-5-18(6-10-33)16-37-27-15-25(31)24(14-23(27)19-3-4-19)28(35)32-38-34-7-2-8-34/h11-15,18-19,26H,2-10,16-17H2,1H3,(H,32,35)
• InChIKey: QMHOXLSAWCZYIP-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?

The IUPAC name of N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide (CID 144850421) is N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide.

What is the SMILES notation for N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?

The canonical SMILES for N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide is COCC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NSN3CCC3)cc2C2CC2)CC1.

What is the InChIKey of N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?

The InChIKey is QMHOXLSAWCZYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O3S/c1-36-17-26(20-11-21(29)13-22(30)12-20)33-9-5-18(6-10-33)16-37-27-15-25(31)24(14-23(27)19-3-4-19)28(35)32-38-34-7-2-8-34/h11-15,18-19,26H,2-10,16-17H2,1H3,(H,32,35).

What are the key properties of N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?

N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide has a molecular weight of 582.57 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide is sourced from PubChem (CID 144850421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).