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

C15H23N5O2S2 — CID 20893133

IUPAC2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide
SMILESCCCSCCCNC(=O)C(C)Nc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C15H23N5O2S2/c1-4-7-23-8-5-6-16-13(22)11(3)18-14-19-20-12(21)9-10(2)17-15(20)24-14/h9,11H,4-8H2,1-3H3,(H,16,22)(H,18,19)
InChIKeyUBGDNBKIFXFKPF-UHFFFAOYSA-N
MW369.52 g/mol
LogP1.91
Rot. Bonds9

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

2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide (PubChem CID 20893133) has the molecular formula C15H23N5O2S2 and a molecular weight of 369.52 g/mol. Its IUPAC name is 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide.

Molecular Properties

Compound Name2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide
PubChem CID20893133
Molecular FormulaC15H23N5O2S2
Molecular Weight369.52 g/mol
Exact Mass369.13
IUPAC Name2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide
SMILESCCCSCCCNC(=O)C(C)Nc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C15H23N5O2S2/c1-4-7-23-8-5-6-16-13(22)11(3)18-14-19-20-12(21)9-10(2)17-15(20)24-14/h9,11H,4-8H2,1-3H3,(H,16,22)(H,18,19)
InChIKeyUBGDNBKIFXFKPF-UHFFFAOYSA-N
XLogP1.91
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[Methyl({7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]-N-propylacetamide
CID 18166949
1-{7-Methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}-N-[3-(propylsulfanyl)propyl]pyrrolidine-2-carboxamide
CID 20893117
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-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide
CID 126458570
2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 8257147
N-[(2S)-butan-2-yl]-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 8257159
N-[(2R)-butan-2-yl]-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 8257162
N-butyl-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 8257166
2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-pentan-3-ylacetamide
CID 8257188
2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 8257189
2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 8257192
2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8257292

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide?
The IUPAC name of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide (CID 20893133) is 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide.
What is the SMILES notation for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide?
The canonical SMILES for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide is CCCSCCCNC(=O)C(C)Nc1nn2c(=O)cc(C)nc2s1.
What is the InChIKey of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide?
The InChIKey is UBGDNBKIFXFKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S2/c1-4-7-23-8-5-6-16-13(22)11(3)18-14-19-20-12(21)9-10(2)17-15(20)24-14/h9,11H,4-8H2,1-3H3,(H,16,22)(H,18,19).
What are the key properties of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide?
2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide has a molecular weight of 369.52 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-propylsulfanylpropyl)propanamide is sourced from PubChem (CID 20893133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).