1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one

C18H26N2OS — CID 45225865

IUPAC1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one
SMILESCc1ccc(CN2CCC(N3CCSCC3)CCC2=O)cc1
InChIInChI=1S/C18H26N2OS/c1-15-2-4-16(5-3-15)14-20-9-8-17(6-7-18(20)21)19-10-12-22-13-11-19/h2-5,17H,6-14H2,1H3
InChIKeyVHQOCNAUOCKGSG-UHFFFAOYSA-N
MW318.49 g/mol
LogP2.92
Rot. Bonds3

About 1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one

1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one (PubChem CID 45225865) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one
PubChem CID45225865
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one
SMILESCc1ccc(CN2CCC(N3CCSCC3)CCC2=O)cc1
InChIInChI=1S/C18H26N2OS/c1-15-2-4-16(5-3-15)14-20-9-8-17(6-7-18(20)21)19-10-12-22-13-11-19/h2-5,17H,6-14H2,1H3
InChIKeyVHQOCNAUOCKGSG-UHFFFAOYSA-N
XLogP2.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one?
The IUPAC name of 1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one (CID 45225865) is 1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one is Cc1ccc(CN2CCC(N3CCSCC3)CCC2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one?
The InChIKey is VHQOCNAUOCKGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-15-2-4-16(5-3-15)14-20-9-8-17(6-7-18(20)21)19-10-12-22-13-11-19/h2-5,17H,6-14H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one?
1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one has a molecular weight of 318.49 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one is sourced from PubChem (CID 45225865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).