2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide

C26H26Cl2F2N4OS — CID 143842305

IUPAC2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide
SMILESNCC(=O)NCCSN(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26Cl2F2N4OS/c27-19-5-1-17(2-6-19)26(18-3-7-20(28)8-4-18)33-15-24(16-33)34(36-10-9-32-25(35)14-31)23-12-21(29)11-22(30)13-23/h1-8,11-13,24,26H,9-10,14-16,31H2,(H,32,35)
InChIKeyVEBXUXPIDRJBRG-UHFFFAOYSA-N
MW551.49 g/mol
LogP5.27
Rot. Bonds10

About 2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide

2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide (PubChem CID 143842305) has the molecular formula C26H26Cl2F2N4OS and a molecular weight of 551.49 g/mol. Its IUPAC name is 2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide
PubChem CID143842305
Molecular FormulaC26H26Cl2F2N4OS
Molecular Weight551.49 g/mol
Exact Mass550.12
IUPAC Name2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide
SMILESNCC(=O)NCCSN(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26Cl2F2N4OS/c27-19-5-1-17(2-6-19)26(18-3-7-20(28)8-4-18)33-15-24(16-33)34(36-10-9-32-25(35)14-31)23-12-21(29)11-22(30)13-23/h1-8,11-13,24,26H,9-10,14-16,31H2,(H,32,35)
InChIKeyVEBXUXPIDRJBRG-UHFFFAOYSA-N
XLogP5.27
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 22506720
N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide
CID 68883997
N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide
CID 22506722
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide
CID 67239291
1-[bis(4-chlorophenyl)methyl]-N-[2-(3,5-difluorophenyl)ethyl]azetidin-3-amine
CID 141041542
N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
CID 74832589
N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]azetidin-3-yl]-N-(3,5-difluorophenyl)methanesulfonamide
CID 10226707
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 74951790
(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide
CID 68585817
(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide
CID 68585436
N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide
CID 68883936
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid
CID 91104372

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide?
The IUPAC name of 2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide (CID 143842305) is 2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide.
What is the SMILES notation for 2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide?
The canonical SMILES for 2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide is NCC(=O)NCCSN(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide?
The InChIKey is VEBXUXPIDRJBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F2N4OS/c27-19-5-1-17(2-6-19)26(18-3-7-20(28)8-4-18)33-15-24(16-33)34(36-10-9-32-25(35)14-31)23-12-21(29)11-22(30)13-23/h1-8,11-13,24,26H,9-10,14-16,31H2,(H,32,35).
What are the key properties of 2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide?
2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide has a molecular weight of 551.49 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)sulfanylethyl]acetamide is sourced from PubChem (CID 143842305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).