[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone

C27H27N5OS — CID 89487817

IUPAC[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1ccc(-c2sc(C)nc2C(=O)N2CC3CC(C2)CN(c2cnc4ccccc4n2)C3)cc1
InChIInChI=1S/C27H27N5OS/c1-17-7-9-21(10-8-17)26-25(29-18(2)34-26)27(33)32-15-19-11-20(16-32)14-31(13-19)24-12-28-22-5-3-4-6-23(22)30-24/h3-10,12,19-20H,11,13-16H2,1-2H3
InChIKeyLWNYTEYDJNTDIU-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.97
Rot. Bonds3

About [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone

[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 89487817) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID89487817
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1ccc(-c2sc(C)nc2C(=O)N2CC3CC(C2)CN(c2cnc4ccccc4n2)C3)cc1
InChIInChI=1S/C27H27N5OS/c1-17-7-9-21(10-8-17)26-25(29-18(2)34-26)27(33)32-15-19-11-20(16-32)14-31(13-19)24-12-28-22-5-3-4-6-23(22)30-24/h3-10,12,19-20H,11,13-16H2,1-2H3
InChIKeyLWNYTEYDJNTDIU-UHFFFAOYSA-N
XLogP4.97
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone (CID 89487817) is [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone is Cc1ccc(-c2sc(C)nc2C(=O)N2CC3CC(C2)CN(c2cnc4ccccc4n2)C3)cc1.
What is the InChIKey of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is LWNYTEYDJNTDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-17-7-9-21(10-8-17)26-25(29-18(2)34-26)27(33)32-15-19-11-20(16-32)14-31(13-19)24-12-28-22-5-3-4-6-23(22)30-24/h3-10,12,19-20H,11,13-16H2,1-2H3.
What are the key properties of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone?
[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 469.61 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 89487817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).