[4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid

C19H28FN3O2S — CID 69278896

IUPAC[4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid
SMILESCN(CC(CC(C1CSCCN1)N1CCC1)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C19H28FN3O2S/c1-22(19(24)25)12-15(14-3-5-16(20)6-4-14)11-18(23-8-2-9-23)17-13-26-10-7-21-17/h3-6,15,17-18,21H,2,7-13H2,1H3,(H,24,25)
InChIKeyKCTHENJYZHNPSQ-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.69
Rot. Bonds7

About [4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid

[4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid (PubChem CID 69278896) has the molecular formula C19H28FN3O2S and a molecular weight of 381.52 g/mol. Its IUPAC name is [4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid
PubChem CID69278896
Molecular FormulaC19H28FN3O2S
Molecular Weight381.52 g/mol
Exact Mass381.19
IUPAC Name[4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid
SMILESCN(CC(CC(C1CSCCN1)N1CCC1)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C19H28FN3O2S/c1-22(19(24)25)12-15(14-3-5-16(20)6-4-14)11-18(23-8-2-9-23)17-13-26-10-7-21-17/h3-6,15,17-18,21H,2,7-13H2,1H3,(H,24,25)
InChIKeyKCTHENJYZHNPSQ-UHFFFAOYSA-N
XLogP2.69
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid?
The IUPAC name of [4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid (CID 69278896) is [4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid.
What is the SMILES notation for [4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid?
The canonical SMILES for [4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid is CN(CC(CC(C1CSCCN1)N1CCC1)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of [4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid?
The InChIKey is KCTHENJYZHNPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2S/c1-22(19(24)25)12-15(14-3-5-16(20)6-4-14)11-18(23-8-2-9-23)17-13-26-10-7-21-17/h3-6,15,17-18,21H,2,7-13H2,1H3,(H,24,25).
What are the key properties of [4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid?
[4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid has a molecular weight of 381.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-1-yl)-2-(4-fluorophenyl)-4-thiomorpholin-3-ylbutyl]-methylcarbamic acid is sourced from PubChem (CID 69278896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).