N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C17H19N3O4S — CID 135509360

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H19N3O4S/c1-2-3-12-7-15(21)20-17(19-12)25-9-16(22)18-8-11-4-5-13-14(6-11)24-10-23-13/h4-7H,2-3,8-10H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyCRBKTGGYWJAAEX-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.86
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135509360) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135509360
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H19N3O4S/c1-2-3-12-7-15(21)20-17(19-12)25-9-16(22)18-8-11-4-5-13-14(6-11)24-10-23-13/h4-7H,2-3,8-10H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyCRBKTGGYWJAAEX-UHFFFAOYSA-N
XLogP1.86
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135509360) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is CRBKTGGYWJAAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-2-3-12-7-15(21)20-17(19-12)25-9-16(22)18-8-11-4-5-13-14(6-11)24-10-23-13/h4-7H,2-3,8-10H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 361.42 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135509360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).