2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone

C18H22N2O2S — CID 75385250

IUPAC2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone
SMILESCc1ccc(CNc2ccc(CC(=O)N3CCSCC3)cc2)o1
InChIInChI=1S/C18H22N2O2S/c1-14-2-7-17(22-14)13-19-16-5-3-15(4-6-16)12-18(21)20-8-10-23-11-9-20/h2-7,19H,8-13H2,1H3
InChIKeyHJAJFHGTLYPGOC-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.32
Rot. Bonds5

About 2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone

2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone (PubChem CID 75385250) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone
PubChem CID75385250
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone
SMILESCc1ccc(CNc2ccc(CC(=O)N3CCSCC3)cc2)o1
InChIInChI=1S/C18H22N2O2S/c1-14-2-7-17(22-14)13-19-16-5-3-15(4-6-16)12-18(21)20-8-10-23-11-9-20/h2-7,19H,8-13H2,1H3
InChIKeyHJAJFHGTLYPGOC-UHFFFAOYSA-N
XLogP3.32
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone (CID 75385250) is 2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone is Cc1ccc(CNc2ccc(CC(=O)N3CCSCC3)cc2)o1.
What is the InChIKey of 2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone?
The InChIKey is HJAJFHGTLYPGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-14-2-7-17(22-14)13-19-16-5-3-15(4-6-16)12-18(21)20-8-10-23-11-9-20/h2-7,19H,8-13H2,1H3.
What are the key properties of 2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone?
2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone has a molecular weight of 330.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 75385250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).