1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one

C17H24N2OS — CID 119637132

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one
SMILESCCC(Sc1ccccc1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H24N2OS/c1-2-16(21-15-6-4-3-5-7-15)17(20)19-11-10-13-8-9-14(12-19)18-13/h3-7,13-14,16,18H,2,8-12H2,1H3
InChIKeyCGKDYCAMNRBEPS-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.91
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one (PubChem CID 119637132) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one
PubChem CID119637132
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one
SMILESCCC(Sc1ccccc1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H24N2OS/c1-2-16(21-15-6-4-3-5-7-15)17(20)19-11-10-13-8-9-14(12-19)18-13/h3-7,13-14,16,18H,2,8-12H2,1H3
InChIKeyCGKDYCAMNRBEPS-UHFFFAOYSA-N
XLogP2.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119411280
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119485210
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119485209
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119396836
(3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120952944
2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119639245
2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119635542
1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid
CID 141014181
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-phenylsulfanylbutanamide;hydrochloride
CID 119457312
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
CID 119638181
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-phenylphenoxy)propan-1-one
CID 119639248
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 119636008

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one (CID 119637132) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one is CCC(Sc1ccccc1)C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one?
The InChIKey is CGKDYCAMNRBEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-2-16(21-15-6-4-3-5-7-15)17(20)19-11-10-13-8-9-14(12-19)18-13/h3-7,13-14,16,18H,2,8-12H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one has a molecular weight of 304.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one is sourced from PubChem (CID 119637132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).