(1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C22H24N2O3S — CID 42235996

IUPAC(1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1cccc(CCC(=O)N2C[C@@H]3C[C@H]2C(=O)N3c2ccccc2SC)c1
InChIInChI=1S/C22H24N2O3S/c1-27-17-7-5-6-15(12-17)10-11-21(25)23-14-16-13-19(23)22(26)24(16)18-8-3-4-9-20(18)28-2/h3-9,12,16,19H,10-11,13-14H2,1-2H3/t16-,19-/m0/s1
InChIKeyPVRIXSVZFKTSAG-LPHOPBHVSA-N
MW396.51 g/mol
LogP3.37
Rot. Bonds6

About (1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 42235996) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID42235996
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1cccc(CCC(=O)N2C[C@@H]3C[C@H]2C(=O)N3c2ccccc2SC)c1
InChIInChI=1S/C22H24N2O3S/c1-27-17-7-5-6-15(12-17)10-11-21(25)23-14-16-13-19(23)22(26)24(16)18-8-3-4-9-20(18)28-2/h3-9,12,16,19H,10-11,13-14H2,1-2H3/t16-,19-/m0/s1
InChIKeyPVRIXSVZFKTSAG-LPHOPBHVSA-N
XLogP3.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
4-[3-(3-methoxyphenyl)propanoyl]-1,3-dimethylpiperazin-2-one
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(1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42429708
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
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1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
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1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110712924
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
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3-(3-methoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 42235996) is (1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1cccc(CCC(=O)N2C[C@@H]3C[C@H]2C(=O)N3c2ccccc2SC)c1.
What is the InChIKey of (1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is PVRIXSVZFKTSAG-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-27-17-7-5-6-15(12-17)10-11-21(25)23-14-16-13-19(23)22(26)24(16)18-8-3-4-9-20(18)28-2/h3-9,12,16,19H,10-11,13-14H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of (1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 396.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 42235996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).