1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone

C19H27N3OS — CID 119638181

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
SMILESO=C(C(c1ccccc1)N1CCSCC1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H27N3OS/c23-19(22-9-8-16-6-7-17(14-22)20-16)18(15-4-2-1-3-5-15)21-10-12-24-13-11-21/h1-5,16-18,20H,6-14H2
InChIKeySMKKYSOYEIFGIZ-UHFFFAOYSA-N
MW345.51 g/mol
LogP2.13
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone (PubChem CID 119638181) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
PubChem CID119638181
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
SMILESO=C(C(c1ccccc1)N1CCSCC1)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H27N3OS/c23-19(22-9-8-16-6-7-17(14-22)20-16)18(15-4-2-1-3-5-15)21-10-12-24-13-11-21/h1-5,16-18,20H,6-14H2
InChIKeySMKKYSOYEIFGIZ-UHFFFAOYSA-N
XLogP2.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
CID 119412296
(2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
CID 95151755
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
CID 119647225
N-(2-aminoethyl)-1-(2-phenyl-2-thiomorpholin-4-ylacetyl)piperidine-3-carboxamide
CID 119481514
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one
CID 119637132
1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone
CID 166318146
2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119638893
1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone
CID 119579647
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one
CID 119639248
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 119635458
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 119635457
2-phenyl-2-piperidin-1-yl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 46978264

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone (CID 119638181) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone is O=C(C(c1ccccc1)N1CCSCC1)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone?
The InChIKey is SMKKYSOYEIFGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c23-19(22-9-8-16-6-7-17(14-22)20-16)18(15-4-2-1-3-5-15)21-10-12-24-13-11-21/h1-5,16-18,20H,6-14H2.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone has a molecular weight of 345.51 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone is sourced from PubChem (CID 119638181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).