2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C24H17ClN6O2S — CID 59025699

IUPAC2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(-c2cnccn2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN6O2S/c1-14-20(34-21(29-14)19-13-27-8-9-28-19)23(33)31-11-10-30-22(32)17-6-7-26-12-18(17)24(30,31)15-2-4-16(25)5-3-15/h2-9,12-13H,10-11H2,1H3
InChIKeyYDPPIMYWFDOFEF-UHFFFAOYSA-N
MW488.96 g/mol
LogP3.77
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 59025699) has the molecular formula C24H17ClN6O2S and a molecular weight of 488.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID59025699
Molecular FormulaC24H17ClN6O2S
Molecular Weight488.96 g/mol
Exact Mass488.08
IUPAC Name2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(-c2cnccn2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN6O2S/c1-14-20(34-21(29-14)19-13-27-8-9-28-19)23(33)31-11-10-30-22(32)17-6-7-26-12-18(17)24(30,31)15-2-4-16(25)5-3-15/h2-9,12-13H,10-11H2,1H3
InChIKeyYDPPIMYWFDOFEF-UHFFFAOYSA-N
XLogP3.77
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.96
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 59025699) is 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is Cc1nc(-c2cnccn2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is YDPPIMYWFDOFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN6O2S/c1-14-20(34-21(29-14)19-13-27-8-9-28-19)23(33)31-11-10-30-22(32)17-6-7-26-12-18(17)24(30,31)15-2-4-16(25)5-3-15/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 488.96 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 59025699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).