methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

C17H20N5O2S2+ — CID 8815290

IUPACmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C17H19N5O2S2/c1-11-8-16(24)22-17(18-11)26-15(20-22)10-21(2)9-14(23)19-12-6-4-5-7-13(12)25-3/h4-8H,9-10H2,1-3H3,(H,19,23)/p+1
InChIKeyOAZASGQASDPFTQ-UHFFFAOYSA-O
MW390.51 g/mol
LogP0.83
Rot. Bonds6

About methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 8815290) has the molecular formula C17H20N5O2S2+ and a molecular weight of 390.51 g/mol. Its IUPAC name is methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Namemethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID8815290
Molecular FormulaC17H20N5O2S2+
Molecular Weight390.51 g/mol
Exact Mass390.11
IUPAC Namemethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C17H19N5O2S2/c1-11-8-16(24)22-17(18-11)26-15(20-22)10-21(2)9-14(23)19-12-6-4-5-7-13(12)25-3/h4-8H,9-10H2,1-3H3,(H,19,23)/p+1
InChIKeyOAZASGQASDPFTQ-UHFFFAOYSA-O
XLogP0.83
TPSA80.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 8815290) is methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is CSc1ccccc1NC(=O)C[NH+](C)Cc1nn2c(=O)cc(C)nc2s1.
What is the InChIKey of methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is OAZASGQASDPFTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N5O2S2/c1-11-8-16(24)22-17(18-11)26-15(20-22)10-21(2)9-14(23)19-12-6-4-5-7-13(12)25-3/h4-8H,9-10H2,1-3H3,(H,19,23)/p+1.
What are the key properties of methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 390.51 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8815290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).