2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole

C16H16Cl2N2S — CID 44539203

IUPAC2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1csc(C[C@@H]2[C@H]3CNC[C@]32c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H16Cl2N2S/c1-9-7-21-15(20-9)5-11-12-6-19-8-16(11,12)10-2-3-13(17)14(18)4-10/h2-4,7,11-12,19H,5-6,8H2,1H3/t11-,12-,16-/m1/s1
InChIKeyPYIBCEOJEPANCH-XHBSWPGZSA-N
MW339.29 g/mol
LogP4.09
Rot. Bonds3

About 2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole

2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole (PubChem CID 44539203) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole
PubChem CID44539203
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1csc(C[C@@H]2[C@H]3CNC[C@]32c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H16Cl2N2S/c1-9-7-21-15(20-9)5-11-12-6-19-8-16(11,12)10-2-3-13(17)14(18)4-10/h2-4,7,11-12,19H,5-6,8H2,1H3/t11-,12-,16-/m1/s1
InChIKeyPYIBCEOJEPANCH-XHBSWPGZSA-N
XLogP4.09
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole (CID 44539203) is 2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole is Cc1csc(C[C@@H]2[C@H]3CNC[C@]32c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole?
The InChIKey is PYIBCEOJEPANCH-XHBSWPGZSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-9-7-21-15(20-9)5-11-12-6-19-8-16(11,12)10-2-3-13(17)14(18)4-10/h2-4,7,11-12,19H,5-6,8H2,1H3/t11-,12-,16-/m1/s1.
What are the key properties of 2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole?
2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole has a molecular weight of 339.29 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R,6R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 44539203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).