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

C26H30N4O6S — CID 46246440

IUPACN-(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
SMILESCC1CC(C)CN(C(=O)Cn2c(=O)n(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3sccc32)C1
InChIInChI=1S/C26H30N4O6S/c1-16-9-17(2)13-28(12-16)23(32)14-30-19-6-8-37-24(19)25(33)29(26(30)34)7-5-22(31)27-11-18-3-4-20-21(10-18)36-15-35-20/h3-4,6,8,10,16-17H,5,7,9,11-15H2,1-2H3,(H,27,31)
InChIKeyDUXMYCPOZORZGW-UHFFFAOYSA-N
MW526.62 g/mol
LogP2.16
Rot. Bonds7

About 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

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 (PubChem CID 46246440) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID46246440
Molecular FormulaC26H30N4O6S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC NameN-(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
SMILESCC1CC(C)CN(C(=O)Cn2c(=O)n(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3sccc32)C1
InChIInChI=1S/C26H30N4O6S/c1-16-9-17(2)13-28(12-16)23(32)14-30-19-6-8-37-24(19)25(33)29(26(30)34)7-5-22(31)27-11-18-3-4-20-21(10-18)36-15-35-20/h3-4,6,8,10,16-17H,5,7,9,11-15H2,1-2H3,(H,27,31)
InChIKeyDUXMYCPOZORZGW-UHFFFAOYSA-N
XLogP2.16
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[2-(diethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 15989069
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
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
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 22429531
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)-6-[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428168
N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 92655949
3-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 46247565
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18108119
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(C)CN(C(=O)Cn2c(=O)n(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3sccc32)C1.
What is the InChIKey of 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?
The InChIKey is DUXMYCPOZORZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-16-9-17(2)13-28(12-16)23(32)14-30-19-6-8-37-24(19)25(33)29(26(30)34)7-5-22(31)27-11-18-3-4-20-21(10-18)36-15-35-20/h3-4,6,8,10,16-17H,5,7,9,11-15H2,1-2H3,(H,27,31).
What are the key properties of 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?
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 has a molecular weight of 526.62 g/mol, XLogP of 2.16, 7 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)-3-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 46246440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).