[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid

C18H21F2N3O4S — CID 170173051

IUPAC[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid
SMILESCSCCN(C(=O)O)C1CN(c2cc(F)c(C3CCC(=O)NC3=O)c(F)c2)C1
InChIInChI=1S/C18H21F2N3O4S/c1-28-5-4-23(18(26)27)11-8-22(9-11)10-6-13(19)16(14(20)7-10)12-2-3-15(24)21-17(12)25/h6-7,11-12H,2-5,8-9H2,1H3,(H,26,27)(H,21,24,25)
InChIKeyLWAHUPDBUBUHBQ-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.02
Rot. Bonds6

About [1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid

[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid (PubChem CID 170173051) has the molecular formula C18H21F2N3O4S and a molecular weight of 413.45 g/mol. Its IUPAC name is [1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid.

Molecular Properties

Compound Name[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid
PubChem CID170173051
Molecular FormulaC18H21F2N3O4S
Molecular Weight413.45 g/mol
Exact Mass413.12
IUPAC Name[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid
SMILESCSCCN(C(=O)O)C1CN(c2cc(F)c(C3CCC(=O)NC3=O)c(F)c2)C1
InChIInChI=1S/C18H21F2N3O4S/c1-28-5-4-23(18(26)27)11-8-22(9-11)10-6-13(19)16(14(20)7-10)12-2-3-15(24)21-17(12)25/h6-7,11-12H,2-5,8-9H2,1H3,(H,26,27)(H,21,24,25)
InChIKeyLWAHUPDBUBUHBQ-UHFFFAOYSA-N
XLogP2.02
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid?
The IUPAC name of [1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid (CID 170173051) is [1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid.
What is the SMILES notation for [1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid?
The canonical SMILES for [1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid is CSCCN(C(=O)O)C1CN(c2cc(F)c(C3CCC(=O)NC3=O)c(F)c2)C1.
What is the InChIKey of [1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid?
The InChIKey is LWAHUPDBUBUHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4S/c1-28-5-4-23(18(26)27)11-8-22(9-11)10-6-13(19)16(14(20)7-10)12-2-3-15(24)21-17(12)25/h6-7,11-12H,2-5,8-9H2,1H3,(H,26,27)(H,21,24,25).
What are the key properties of [1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid?
[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid has a molecular weight of 413.45 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-(2-methylsulfanylethyl)carbamic acid is sourced from PubChem (CID 170173051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).