(1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide

C16H20N2O2S — CID 172908621

IUPAC(1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide
SMILESCSc1ccccc1CC(=O)N1C[C@@H](C(N)=O)C[C@H]2C[C@H]21
InChIInChI=1S/C16H20N2O2S/c1-21-14-5-3-2-4-10(14)8-15(19)18-9-12(16(17)20)6-11-7-13(11)18/h2-5,11-13H,6-9H2,1H3,(H2,17,20)/t11-,12-,13+/m0/s1
InChIKeyPOUPHNLBVXGGPW-RWMBFGLXSA-N
MW304.41 g/mol
LogP1.67
Rot. Bonds4

About (1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide

(1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide (PubChem CID 172908621) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is (1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide.

Molecular Properties

Compound Name(1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide
PubChem CID172908621
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name(1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide
SMILESCSc1ccccc1CC(=O)N1C[C@@H](C(N)=O)C[C@H]2C[C@H]21
InChIInChI=1S/C16H20N2O2S/c1-21-14-5-3-2-4-10(14)8-15(19)18-9-12(16(17)20)6-11-7-13(11)18/h2-5,11-13H,6-9H2,1H3,(H2,17,20)/t11-,12-,13+/m0/s1
InChIKeyPOUPHNLBVXGGPW-RWMBFGLXSA-N
XLogP1.67
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide?
The IUPAC name of (1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide (CID 172908621) is (1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide.
What is the SMILES notation for (1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide?
The canonical SMILES for (1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide is CSc1ccccc1CC(=O)N1C[C@@H](C(N)=O)C[C@H]2C[C@H]21.
What is the InChIKey of (1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide?
The InChIKey is POUPHNLBVXGGPW-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-21-14-5-3-2-4-10(14)8-15(19)18-9-12(16(17)20)6-11-7-13(11)18/h2-5,11-13H,6-9H2,1H3,(H2,17,20)/t11-,12-,13+/m0/s1.
What are the key properties of (1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide?
(1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide has a molecular weight of 304.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-2-[2-(2-methylsulfanylphenyl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide is sourced from PubChem (CID 172908621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).