2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide

C28H40ClN3OS2 — CID 89293988

IUPAC2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide
SMILESCc1c(OCCCCN(C)C)ccc(C(C)N2CC(CNC(=S)CSc3ccc(Cl)cc3)C2)c1C
InChIInChI=1S/C28H40ClN3OS2/c1-20-21(2)27(33-15-7-6-14-31(4)5)13-12-26(20)22(3)32-17-23(18-32)16-30-28(34)19-35-25-10-8-24(29)9-11-25/h8-13,22-23H,6-7,14-19H2,1-5H3,(H,30,34)
InChIKeyJXMGVKAAEIWQEM-UHFFFAOYSA-N
MW534.24 g/mol
LogP6.38
Rot. Bonds13

About 2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide

2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide (PubChem CID 89293988) has the molecular formula C28H40ClN3OS2 and a molecular weight of 534.24 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide
PubChem CID89293988
Molecular FormulaC28H40ClN3OS2
Molecular Weight534.24 g/mol
Exact Mass533.23
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide
SMILESCc1c(OCCCCN(C)C)ccc(C(C)N2CC(CNC(=S)CSc3ccc(Cl)cc3)C2)c1C
InChIInChI=1S/C28H40ClN3OS2/c1-20-21(2)27(33-15-7-6-14-31(4)5)13-12-26(20)22(3)32-17-23(18-32)16-30-28(34)19-35-25-10-8-24(29)9-11-25/h8-13,22-23H,6-7,14-19H2,1-5H3,(H,30,34)
InChIKeyJXMGVKAAEIWQEM-UHFFFAOYSA-N
XLogP6.38
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.24
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide (CID 89293988) is 2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide is Cc1c(OCCCCN(C)C)ccc(C(C)N2CC(CNC(=S)CSc3ccc(Cl)cc3)C2)c1C.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide?
The InChIKey is JXMGVKAAEIWQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3OS2/c1-20-21(2)27(33-15-7-6-14-31(4)5)13-12-26(20)22(3)32-17-23(18-32)16-30-28(34)19-35-25-10-8-24(29)9-11-25/h8-13,22-23H,6-7,14-19H2,1-5H3,(H,30,34).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide?
2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide has a molecular weight of 534.24 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide is sourced from PubChem (CID 89293988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).