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

C15H12F3N3O4S — CID 135561682

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12F3N3O4S/c16-15(17,18)11-4-12(22)21-14(20-11)26-6-13(23)19-5-8-1-2-9-10(3-8)25-7-24-9/h1-4H,5-7H2,(H,19,23)(H,20,21,22)
InChIKeyCLZRAFAYNVUTMZ-UHFFFAOYSA-N
MW387.34 g/mol
LogP1.93
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135561682) has the molecular formula C15H12F3N3O4S and a molecular weight of 387.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135561682
Molecular FormulaC15H12F3N3O4S
Molecular Weight387.34 g/mol
Exact Mass387.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12F3N3O4S/c16-15(17,18)11-4-12(22)21-14(20-11)26-6-13(23)19-5-8-1-2-9-10(3-8)25-7-24-9/h1-4H,5-7H2,(H,19,23)(H,20,21,22)
InChIKeyCLZRAFAYNVUTMZ-UHFFFAOYSA-N
XLogP1.93
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-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

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135509360
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135402517
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 647932
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 648556
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 7260700
Methyl (2Z)-3-[(2H-1,3-benzodioxol-5-YL)methyl]-2-[(4-fluorophenyl)imino]-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 9550981
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-hydroxy-6-methyl-[1,2,4]triazin-3-ylsulfanyl)-acetamide
CID 135450646
N-(benzo[d][1,3]dioxol-5-ylmethyl)-7-hydroxy-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 135853313
N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2360312
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7256649
N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259325
7-[[[4-(Difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2502748

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135561682) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is CLZRAFAYNVUTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O4S/c16-15(17,18)11-4-12(22)21-14(20-11)26-6-13(23)19-5-8-1-2-9-10(3-8)25-7-24-9/h1-4H,5-7H2,(H,19,23)(H,20,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 387.34 g/mol, XLogP of 1.93, 5 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-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135561682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).