2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C25H19N5O5S — CID 41240357

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)Cn3c(=O)n(Cc4ccc5c(c4)OCO5)c(=O)c4ncccc43)sc2c1
InChIInChI=1S/C25H19N5O5S/c1-14-4-6-16-20(9-14)36-24(27-16)28-21(31)12-29-17-3-2-8-26-22(17)23(32)30(25(29)33)11-15-5-7-18-19(10-15)35-13-34-18/h2-10H,11-13H2,1H3,(H,27,28,31)
InChIKeyBJLVRMONZQCXSK-UHFFFAOYSA-N
MW501.52 g/mol
LogP2.89
Rot. Bonds5

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41240357) has the molecular formula C25H19N5O5S and a molecular weight of 501.52 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID41240357
Molecular FormulaC25H19N5O5S
Molecular Weight501.52 g/mol
Exact Mass501.11
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)Cn3c(=O)n(Cc4ccc5c(c4)OCO5)c(=O)c4ncccc43)sc2c1
InChIInChI=1S/C25H19N5O5S/c1-14-4-6-16-20(9-14)36-24(27-16)28-21(31)12-29-17-3-2-8-26-22(17)23(32)30(25(29)33)11-15-5-7-18-19(10-15)35-13-34-18/h2-10H,11-13H2,1H3,(H,27,28,31)
InChIKeyBJLVRMONZQCXSK-UHFFFAOYSA-N
XLogP2.89
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide with MolForge

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Related Compounds

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 27486753
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 18569462
ethyl 2-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 41233548
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 41233529
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 27557424
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-chlorophenyl)-2-oxoethyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 27555520
3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569469
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 16809357
N-(1,3-benzodioxol-5-ylmethyl)-2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 41240654
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505531
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16842022
2-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41107512

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 41240357) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc2nc(NC(=O)Cn3c(=O)n(Cc4ccc5c(c4)OCO5)c(=O)c4ncccc43)sc2c1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is BJLVRMONZQCXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O5S/c1-14-4-6-16-20(9-14)36-24(27-16)28-21(31)12-29-17-3-2-8-26-22(17)23(32)30(25(29)33)11-15-5-7-18-19(10-15)35-13-34-18/h2-10H,11-13H2,1H3,(H,27,28,31).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 501.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41240357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).