N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

C26H31N3O6S — CID 15989111

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESCC(C)(C)C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21
InChIInChI=1S/C26H31N3O6S/c1-26(2,3)21(30)15-29-18-10-12-36-23(18)24(32)28(25(29)33)11-6-4-5-7-22(31)27-14-17-8-9-19-20(13-17)35-16-34-19/h8-10,12-13H,4-7,11,14-16H2,1-3H3,(H,27,31)
InChIKeyGQFAZVODAQPZDB-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.45
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 15989111) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
PubChem CID15989111
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESCC(C)(C)C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21
InChIInChI=1S/C26H31N3O6S/c1-26(2,3)21(30)15-29-18-10-12-36-23(18)24(32)28(25(29)33)11-6-4-5-7-22(31)27-14-17-8-9-19-20(13-17)35-16-34-19/h8-10,12-13H,4-7,11,14-16H2,1-3H3,(H,27,31)
InChIKeyGQFAZVODAQPZDB-UHFFFAOYSA-N
XLogP3.45
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(diethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 15989069
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(4-fluorophenyl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 46246490
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428170
N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 46246516
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428168
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246440
4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 15992023
3-[1-(2-amino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 15994279
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 51046822
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 46923188
N-[(4-fluorophenyl)methyl]-6-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428314
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 15989330

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (CID 15989111) is N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is CC(C)(C)C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
The InChIKey is GQFAZVODAQPZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-26(2,3)21(30)15-29-18-10-12-36-23(18)24(32)28(25(29)33)11-6-4-5-7-22(31)27-14-17-8-9-19-20(13-17)35-16-34-19/h8-10,12-13H,4-7,11,14-16H2,1-3H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 513.62 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 15989111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).