[2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid

C19H28FN3O2S — CID 69278895

IUPAC[2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid
SMILESCN(CC(CCC1(C2CSCCN2)CCN1)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C19H28FN3O2S/c1-23(18(24)25)12-15(14-2-4-16(20)5-3-14)6-7-19(8-9-22-19)17-13-26-11-10-21-17/h2-5,15,17,21-22H,6-13H2,1H3,(H,24,25)
InChIKeyLNIJBFVRTGECEO-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.74
Rot. Bonds7

About [2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid

[2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid (PubChem CID 69278895) has the molecular formula C19H28FN3O2S and a molecular weight of 381.52 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid
PubChem CID69278895
Molecular FormulaC19H28FN3O2S
Molecular Weight381.52 g/mol
Exact Mass381.19
IUPAC Name[2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid
SMILESCN(CC(CCC1(C2CSCCN2)CCN1)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C19H28FN3O2S/c1-23(18(24)25)12-15(14-2-4-16(20)5-3-14)6-7-19(8-9-22-19)17-13-26-11-10-21-17/h2-5,15,17,21-22H,6-13H2,1H3,(H,24,25)
InChIKeyLNIJBFVRTGECEO-UHFFFAOYSA-N
XLogP2.74
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid?
The IUPAC name of [2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid (CID 69278895) is [2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid.
What is the SMILES notation for [2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid?
The canonical SMILES for [2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid is CN(CC(CCC1(C2CSCCN2)CCN1)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of [2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid?
The InChIKey is LNIJBFVRTGECEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2S/c1-23(18(24)25)12-15(14-2-4-16(20)5-3-14)6-7-19(8-9-22-19)17-13-26-11-10-21-17/h2-5,15,17,21-22H,6-13H2,1H3,(H,24,25).
What are the key properties of [2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid?
[2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid has a molecular weight of 381.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-4-(2-thiomorpholin-3-ylazetidin-2-yl)butyl]-methylcarbamic acid is sourced from PubChem (CID 69278895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).