1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine

C22H23NOS — CID 67154575

IUPAC1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine
SMILESCc1ccc(COC2CCN2C(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C22H23NOS/c1-17-12-13-20(25-17)16-24-21-14-15-23(21)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,21-22H,14-16H2,1H3
InChIKeyXNVCTEXESWBRKO-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.39
Rot. Bonds6

About 1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine

1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine (PubChem CID 67154575) has the molecular formula C22H23NOS and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine.

Molecular Properties

Compound Name1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine
PubChem CID67154575
Molecular FormulaC22H23NOS
Molecular Weight349.50 g/mol
Exact Mass349.15
IUPAC Name1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine
SMILESCc1ccc(COC2CCN2C(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C22H23NOS/c1-17-12-13-20(25-17)16-24-21-14-15-23(21)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,21-22H,14-16H2,1H3
InChIKeyXNVCTEXESWBRKO-UHFFFAOYSA-N
XLogP5.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine?
The IUPAC name of 1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine (CID 67154575) is 1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine.
What is the SMILES notation for 1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine?
The canonical SMILES for 1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine is Cc1ccc(COC2CCN2C(c2ccccc2)c2ccccc2)s1.
What is the InChIKey of 1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine?
The InChIKey is XNVCTEXESWBRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NOS/c1-17-12-13-20(25-17)16-24-21-14-15-23(21)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,21-22H,14-16H2,1H3.
What are the key properties of 1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine?
1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine has a molecular weight of 349.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-2-[(5-methylthiophen-2-yl)methoxy]azetidine is sourced from PubChem (CID 67154575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).