5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide

C26H27N3O3S — CID 50763304

IUPAC5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
SMILESCc1ccc(Cn2c(=O)n(CCCCC(=O)NCc3cccs3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C26H27N3O3S/c1-19-11-13-20(14-12-19)18-29-23-9-3-2-8-22(23)25(31)28(26(29)32)15-5-4-10-24(30)27-17-21-7-6-16-33-21/h2-3,6-9,11-14,16H,4-5,10,15,17-18H2,1H3,(H,27,30)
InChIKeySFACDPBOEQUFDF-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.07
Rot. Bonds9

About 5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide

5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide (PubChem CID 50763304) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide.

Molecular Properties

Compound Name5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
PubChem CID50763304
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
SMILESCc1ccc(Cn2c(=O)n(CCCCC(=O)NCc3cccs3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C26H27N3O3S/c1-19-11-13-20(14-12-19)18-29-23-9-3-2-8-22(23)25(31)28(26(29)32)15-5-4-10-24(30)27-17-21-7-6-16-33-21/h2-3,6-9,11-14,16H,4-5,10,15,17-18H2,1H3,(H,27,30)
InChIKeySFACDPBOEQUFDF-UHFFFAOYSA-N
XLogP4.07
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
CID 27371272
N-[(4-methylphenyl)methyl]-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989582
5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
CID 50742864
5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide
CID 50762916
4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 22428126
4-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 3243629
N-[(4-methylphenyl)methyl]-5-thiophen-2-ylpentanamide
CID 4290554
4-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 46247888
5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propylpentanamide
CID 50763075
N-[(2-chlorophenyl)methyl]-4-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]butanamide
CID 2134273
4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 22429968
4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20892920

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
The IUPAC name of 5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide (CID 50763304) is 5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide.
What is the SMILES notation for 5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
The canonical SMILES for 5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide is Cc1ccc(Cn2c(=O)n(CCCCC(=O)NCc3cccs3)c(=O)c3ccccc32)cc1.
What is the InChIKey of 5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
The InChIKey is SFACDPBOEQUFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-19-11-13-20(14-12-19)18-29-23-9-3-2-8-22(23)25(31)28(26(29)32)15-5-4-10-24(30)27-17-21-7-6-16-33-21/h2-3,6-9,11-14,16H,4-5,10,15,17-18H2,1H3,(H,27,30).
What are the key properties of 5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide?
5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide has a molecular weight of 461.59 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide is sourced from PubChem (CID 50763304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).