(4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone

C18H23N3OS — CID 163353374

IUPAC(4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone
SMILESCSc1ccc(C(=O)N2CC(Cn3ccnc3C(C)C)C2)cc1
InChIInChI=1S/C18H23N3OS/c1-13(2)17-19-8-9-20(17)10-14-11-21(12-14)18(22)15-4-6-16(23-3)7-5-15/h4-9,13-14H,10-12H2,1-3H3
InChIKeyXELRMZMBMBUWMX-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.50
Rot. Bonds5

About (4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone

(4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone (PubChem CID 163353374) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone
PubChem CID163353374
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name(4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone
SMILESCSc1ccc(C(=O)N2CC(Cn3ccnc3C(C)C)C2)cc1
InChIInChI=1S/C18H23N3OS/c1-13(2)17-19-8-9-20(17)10-14-11-21(12-14)18(22)15-4-6-16(23-3)7-5-15/h4-9,13-14H,10-12H2,1-3H3
InChIKeyXELRMZMBMBUWMX-UHFFFAOYSA-N
XLogP3.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone?
The IUPAC name of (4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone (CID 163353374) is (4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone.
What is the SMILES notation for (4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone?
The canonical SMILES for (4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone is CSc1ccc(C(=O)N2CC(Cn3ccnc3C(C)C)C2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone?
The InChIKey is XELRMZMBMBUWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-13(2)17-19-8-9-20(17)10-14-11-21(12-14)18(22)15-4-6-16(23-3)7-5-15/h4-9,13-14H,10-12H2,1-3H3.
What are the key properties of (4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone?
(4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone has a molecular weight of 329.47 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 163353374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).