3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one

C25H26N4O4 — CID 139408830

IUPAC3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one
SMILESCc1c(CCNC(C)(C)c2cnn(-c3ccc4oc(=O)n(C)c4c3)c2)ccc2c1COC2=O
InChIInChI=1S/C25H26N4O4/c1-15-16(5-7-19-20(15)14-32-23(19)30)9-10-26-25(2,3)17-12-27-29(13-17)18-6-8-22-21(11-18)28(4)24(31)33-22/h5-8,11-13,26H,9-10,14H2,1-4H3
InChIKeyKHYAZRDAOKFOCL-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.36
Rot. Bonds6

About 3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one

3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one (PubChem CID 139408830) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one
PubChem CID139408830
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one
SMILESCc1c(CCNC(C)(C)c2cnn(-c3ccc4oc(=O)n(C)c4c3)c2)ccc2c1COC2=O
InChIInChI=1S/C25H26N4O4/c1-15-16(5-7-19-20(15)14-32-23(19)30)9-10-26-25(2,3)17-12-27-29(13-17)18-6-8-22-21(11-18)28(4)24(31)33-22/h5-8,11-13,26H,9-10,14H2,1-4H3
InChIKeyKHYAZRDAOKFOCL-UHFFFAOYSA-N
XLogP3.36
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 166852707
3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile
CID 166852696
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
4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde
CID 144885572
5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 155249200
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-hydroxy-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-4-carboxamide
CID 137448006
5-(2,3-dihydrotetrazol-1-yl)-N-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]pyridine-2-carboxamide
CID 144636224
2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]acetamide
CID 134531382
4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one
CID 134549261
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methylpyridine-3-carbonitrile
CID 70833911

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one (CID 139408830) is 3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one is Cc1c(CCNC(C)(C)c2cnn(-c3ccc4oc(=O)n(C)c4c3)c2)ccc2c1COC2=O.
What is the InChIKey of 3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one?
The InChIKey is KHYAZRDAOKFOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-15-16(5-7-19-20(15)14-32-23(19)30)9-10-26-25(2,3)17-12-27-29(13-17)18-6-8-22-21(11-18)28(4)24(31)33-22/h5-8,11-13,26H,9-10,14H2,1-4H3.
What are the key properties of 3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one?
3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one has a molecular weight of 446.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 139408830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).