2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide

C14H19N5O2S — CID 20886567

IUPAC2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN(C)c1nn2c(=O)cc(CCC)nc2s1
InChIInChI=1S/C14H19N5O2S/c1-4-6-10-8-12(21)19-13(16-10)22-14(17-19)18(3)9-11(20)15-7-5-2/h5,8H,2,4,6-7,9H2,1,3H3,(H,15,20)
InChIKeyWUEXIKHOMBMIJX-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.84
Rot. Bonds7

About 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide

2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide (PubChem CID 20886567) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide
PubChem CID20886567
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN(C)c1nn2c(=O)cc(CCC)nc2s1
InChIInChI=1S/C14H19N5O2S/c1-4-6-10-8-12(21)19-13(16-10)22-14(17-19)18(3)9-11(20)15-7-5-2/h5,8H,2,4,6-7,9H2,1,3H3,(H,15,20)
InChIKeyWUEXIKHOMBMIJX-UHFFFAOYSA-N
XLogP0.84
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(2,2-Dimethylpropanoyl)piperazin-1-yl]ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 168284322
7-Ethyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 168291850
2-{Methyl[2-oxo-2-(1-pyrrolidinyl)ethyl]amino}-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-one
CID 20893270
N-(3-Methoxypropyl)-2-[methyl({7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]acetamide
CID 18147159
2-[Methyl({7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]-N-propylacetamide
CID 18166949
N-butan-2-yl-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
CID 20893138
N-Cyclopentyl-2-[methyl({7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]acetamide
CID 20893142
2-[Methyl({7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]-N-(3-methylbutyl)acetamide
CID 20893146
N-(3-Ethoxypropyl)-2-[methyl({7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]acetamide
CID 20893155
N-[2-(Cyclohex-1-EN-1-YL)ethyl]-2-[methyl({7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]acetamide
CID 20893156
N-(butan-2-yl)-2-[methyl({5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl})amino]acetamide
CID 20893178
N-Cyclopentyl-2-[methyl({5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]acetamide
CID 20893186

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide?
The IUPAC name of 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide (CID 20886567) is 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide is C=CCNC(=O)CN(C)c1nn2c(=O)cc(CCC)nc2s1.
What is the InChIKey of 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide?
The InChIKey is WUEXIKHOMBMIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-4-6-10-8-12(21)19-13(16-10)22-14(17-19)18(3)9-11(20)15-7-5-2/h5,8H,2,4,6-7,9H2,1,3H3,(H,15,20).
What are the key properties of 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide?
2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide has a molecular weight of 321.41 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-prop-2-enylacetamide is sourced from PubChem (CID 20886567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).