2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole

C16H16Cl2N2S — CID 56659199

IUPAC2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc([C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C16H16Cl2N2S/c1-10-7-21-14(20-10)16-8-15(16,4-5-19-9-16)11-2-3-12(17)13(18)6-11/h2-3,6-7,19H,4-5,8-9H2,1H3/t15-,16-/m1/s1
InChIKeyKUJKCGJIUCGPED-HZPDHXFCSA-N
MW339.29 g/mol
LogP4.33
Rot. Bonds2

About 2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole

2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole (PubChem CID 56659199) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole
PubChem CID56659199
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc([C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C16H16Cl2N2S/c1-10-7-21-14(20-10)16-8-15(16,4-5-19-9-16)11-2-3-12(17)13(18)6-11/h2-3,6-7,19H,4-5,8-9H2,1H3/t15-,16-/m1/s1
InChIKeyKUJKCGJIUCGPED-HZPDHXFCSA-N
XLogP4.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole (CID 56659199) is 2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole is Cc1csc([C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1.
What is the InChIKey of 2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole?
The InChIKey is KUJKCGJIUCGPED-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-10-7-21-14(20-10)16-8-15(16,4-5-19-9-16)11-2-3-12(17)13(18)6-11/h2-3,6-7,19H,4-5,8-9H2,1H3/t15-,16-/m1/s1.
What are the key properties of 2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole?
2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole has a molecular weight of 339.29 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 56659199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).