4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one

C21H22N4O3S — CID 137350801

IUPAC4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1cn(-c2ncc(CN3CCO[C@H](c4ccc5c(c4C)COC5=O)C3)s2)cn1
InChIInChI=1S/C21H22N4O3S/c1-13-8-25(12-23-13)21-22-7-15(29-21)9-24-5-6-27-19(10-24)16-3-4-17-18(14(16)2)11-28-20(17)26/h3-4,7-8,12,19H,5-6,9-11H2,1-2H3/t19-/m0/s1
InChIKeyMUZVVTFDKJWURO-IBGZPJMESA-N
MW410.50 g/mol
LogP3.19
Rot. Bonds4

About 4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one

4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one (PubChem CID 137350801) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
PubChem CID137350801
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1cn(-c2ncc(CN3CCO[C@H](c4ccc5c(c4C)COC5=O)C3)s2)cn1
InChIInChI=1S/C21H22N4O3S/c1-13-8-25(12-23-13)21-22-7-15(29-21)9-24-5-6-27-19(10-24)16-3-4-17-18(14(16)2)11-28-20(17)26/h3-4,7-8,12,19H,5-6,9-11H2,1-2H3/t19-/m0/s1
InChIKeyMUZVVTFDKJWURO-IBGZPJMESA-N
XLogP3.19
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

4-methyl-5-[(2R)-4-[[1-(3-methyl-2H-1,3-benzoxazol-5-yl)imidazol-4-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
CID 175874439
4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
CID 146461878
4-methyl-5-[(2R)-4-[[6-(3-methylphenyl)-3-pyridinyl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
CID 170169578
3-methyl-5-[5-[[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]-2-pyridinyl]-1,3-benzoxazol-2-one
CID 137350501
6-[4-[1-hydroxy-2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]ethyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 137350610
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
5-(5-ethyl-1,4-oxazepan-2-yl)-4-methyl-3H-2-benzofuran-1-one
CID 123745622
3-methyl-5-[5-[(2R)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholine-4-carbonyl]-1,3-thiazol-2-yl]-1,3-benzoxazol-2-one
CID 137350522
4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 146461884
5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one
CID 90247546
5-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 90345420
5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137351030

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one (CID 137350801) is 4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one is Cc1cn(-c2ncc(CN3CCO[C@H](c4ccc5c(c4C)COC5=O)C3)s2)cn1.
What is the InChIKey of 4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is MUZVVTFDKJWURO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13-8-25(12-23-13)21-22-7-15(29-21)9-24-5-6-27-19(10-24)16-3-4-17-18(14(16)2)11-28-20(17)26/h3-4,7-8,12,19H,5-6,9-11H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one?
4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 410.50 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2R)-4-[[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 137350801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).