(1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C20H20N2O3S — CID 26352626

IUPAC(1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCSc1ccc(CN2C[C@@H]3C[C@H]2C(=O)N3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20N2O3S/c1-26-16-5-2-13(3-6-16)10-21-11-15-8-17(21)20(23)22(15)14-4-7-18-19(9-14)25-12-24-18/h2-7,9,15,17H,8,10-12H2,1H3/t15-,17-/m0/s1
InChIKeyKYFDNSFXGYVJKY-RDJZCZTQSA-N
MW368.46 g/mol
LogP3.13
Rot. Bonds4

About (1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 26352626) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID26352626
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCSc1ccc(CN2C[C@@H]3C[C@H]2C(=O)N3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20N2O3S/c1-26-16-5-2-13(3-6-16)10-21-11-15-8-17(21)20(23)22(15)14-4-7-18-19(9-14)25-12-24-18/h2-7,9,15,17H,8,10-12H2,1H3/t15-,17-/m0/s1
InChIKeyKYFDNSFXGYVJKY-RDJZCZTQSA-N
XLogP3.13
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 26352626) is (1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is CSc1ccc(CN2C[C@@H]3C[C@H]2C(=O)N3c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is KYFDNSFXGYVJKY-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-26-16-5-2-13(3-6-16)10-21-11-15-8-17(21)20(23)22(15)14-4-7-18-19(9-14)25-12-24-18/h2-7,9,15,17H,8,10-12H2,1H3/t15-,17-/m0/s1.
What are the key properties of (1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 368.46 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 26352626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).