6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C22H20N2O3S — CID 27439607

IUPAC6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCOc1ccc(-c2nc(-c3cc4c5c(c3)CC(=O)N5CCC4)cs2)cc1OC
InChIInChI=1S/C22H20N2O3S/c1-26-18-6-5-14(10-19(18)27-2)22-23-17(12-28-22)15-8-13-4-3-7-24-20(25)11-16(9-15)21(13)24/h5-6,8-10,12H,3-4,7,11H2,1-2H3
InChIKeyNTEVBKANLORVSZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.33
Rot. Bonds4

About 6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 27439607) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID27439607
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCOc1ccc(-c2nc(-c3cc4c5c(c3)CC(=O)N5CCC4)cs2)cc1OC
InChIInChI=1S/C22H20N2O3S/c1-26-18-6-5-14(10-19(18)27-2)22-23-17(12-28-22)15-8-13-4-3-7-24-20(25)11-16(9-15)21(13)24/h5-6,8-10,12H,3-4,7,11H2,1-2H3
InChIKeyNTEVBKANLORVSZ-UHFFFAOYSA-N
XLogP4.33
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole
CID 29109661
N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide
CID 9173864
2-(3,4-dimethoxyphenyl)-4-phenyl-1,3-thiazole
CID 1147052
2-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-1,3-thiazole
CID 9452291
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 99786501
2-amino-4-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]phenol;dihydrochloride
CID 18707378
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)-1,3-thiazole
CID 46339235
2-(3,4-dimethoxyphenyl)-4-pyridin-2-yl-1,3-thiazole
CID 18707182
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 46339236
2-(3,4-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18707228
2-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,3-thiazole
CID 112690133
1-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]pyrrolidin-2-one
CID 17398125

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 27439607) is 6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is COc1ccc(-c2nc(-c3cc4c5c(c3)CC(=O)N5CCC4)cs2)cc1OC.
What is the InChIKey of 6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is NTEVBKANLORVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-26-18-6-5-14(10-19(18)27-2)22-23-17(12-28-22)15-8-13-4-3-7-24-20(25)11-16(9-15)21(13)24/h5-6,8-10,12H,3-4,7,11H2,1-2H3.
What are the key properties of 6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 392.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 27439607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).