2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole

C23H21Cl3N2S — CID 16748949

IUPAC2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)c(Cl)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H21Cl3N2S/c1-28-16-7-9-20(28)22(17(11-16)13-2-5-15(24)6-3-13)23-27-12-21(29-23)14-4-8-18(25)19(26)10-14/h2-6,8,10,12,16-17,20,22H,7,9,11H2,1H3/t16-,17+,20+,22-/m0/s1
InChIKeyMQFVMWBVJNBDJG-CIBWYJFOSA-N
MW463.86 g/mol
LogP7.50
Rot. Bonds3

About 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole

2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole (PubChem CID 16748949) has the molecular formula C23H21Cl3N2S and a molecular weight of 463.86 g/mol. Its IUPAC name is 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole
PubChem CID16748949
Molecular FormulaC23H21Cl3N2S
Molecular Weight463.86 g/mol
Exact Mass462.05
IUPAC Name2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)c(Cl)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H21Cl3N2S/c1-28-16-7-9-20(28)22(17(11-16)13-2-5-15(24)6-3-13)23-27-12-21(29-23)14-4-8-18(25)19(26)10-14/h2-6,8,10,12,16-17,20,22H,7,9,11H2,1H3/t16-,17+,20+,22-/m0/s1
InChIKeyMQFVMWBVJNBDJG-CIBWYJFOSA-N
XLogP7.50
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.86
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole?
The IUPAC name of 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole (CID 16748949) is 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole is CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)c(Cl)c3)s1)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole?
The InChIKey is MQFVMWBVJNBDJG-CIBWYJFOSA-N. The full InChI is InChI=1S/C23H21Cl3N2S/c1-28-16-7-9-20(28)22(17(11-16)13-2-5-15(24)6-3-13)23-27-12-21(29-23)14-4-8-18(25)19(26)10-14/h2-6,8,10,12,16-17,20,22H,7,9,11H2,1H3/t16-,17+,20+,22-/m0/s1.
What are the key properties of 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole?
2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole has a molecular weight of 463.86 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole is sourced from PubChem (CID 16748949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).