2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

C19H23N5O2S — CID 51587320

IUPAC2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESCc1nc(CC(=O)N2[C@H]3CC[C@@H]2c2cnc(N4CCOCC4)nc2C3)cs1
InChIInChI=1S/C19H23N5O2S/c1-12-21-13(11-27-12)8-18(25)24-14-2-3-17(24)15-10-20-19(22-16(15)9-14)23-4-6-26-7-5-23/h10-11,14,17H,2-9H2,1H3/t14-,17+/m0/s1
InChIKeyRZNXFKYDQCLBHL-WMLDXEAASA-N
MW385.49 g/mol
LogP1.91
Rot. Bonds3

About 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (PubChem CID 51587320) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
PubChem CID51587320
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESCc1nc(CC(=O)N2[C@H]3CC[C@@H]2c2cnc(N4CCOCC4)nc2C3)cs1
InChIInChI=1S/C19H23N5O2S/c1-12-21-13(11-27-12)8-18(25)24-14-2-3-17(24)15-10-20-19(22-16(15)9-14)23-4-6-26-7-5-23/h10-11,14,17H,2-9H2,1H3/t14-,17+/m0/s1
InChIKeyRZNXFKYDQCLBHL-WMLDXEAASA-N
XLogP1.91
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95794802
(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1,3-thiazol-4-yl)methanone
CID 46961279
1-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-3-pyrazol-1-ylpropan-1-one
CID 110212965
(3,5-dimethyl-1,2-oxazol-4-yl)-[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 98136623
(2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 46953644
2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
CID 98058727
4-[(1R,9S)-12-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 92589615
4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 98058756
4-[12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 110212941
4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 110212961
[2-methoxy-5-[(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methyl]phenyl]methanol
CID 110212933
1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 124983270

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (CID 51587320) is 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is Cc1nc(CC(=O)N2[C@H]3CC[C@@H]2c2cnc(N4CCOCC4)nc2C3)cs1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The InChIKey is RZNXFKYDQCLBHL-WMLDXEAASA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-12-21-13(11-27-12)8-18(25)24-14-2-3-17(24)15-10-20-19(22-16(15)9-14)23-4-6-26-7-5-23/h10-11,14,17H,2-9H2,1H3/t14-,17+/m0/s1.
What are the key properties of 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone has a molecular weight of 385.49 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is sourced from PubChem (CID 51587320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).