2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H18N6OS2 — CID 91838769

IUPAC2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSc1nn2c(=O)cc(CN(C)Cc3n[nH]c4c3CCC4)nc2s1
InChIInChI=1S/C15H18N6OS2/c1-20(8-12-10-4-3-5-11(10)17-18-12)7-9-6-13(22)21-14(16-9)24-15(19-21)23-2/h6H,3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyXYWNATDQOBHPCA-UHFFFAOYSA-N
MW362.48 g/mol
LogP1.72
Rot. Bonds5

About 2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 91838769) has the molecular formula C15H18N6OS2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID91838769
Molecular FormulaC15H18N6OS2
Molecular Weight362.48 g/mol
Exact Mass362.10
IUPAC Name2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCSc1nn2c(=O)cc(CN(C)Cc3n[nH]c4c3CCC4)nc2s1
InChIInChI=1S/C15H18N6OS2/c1-20(8-12-10-4-3-5-11(10)17-18-12)7-9-6-13(22)21-14(16-9)24-15(19-21)23-2/h6H,3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyXYWNATDQOBHPCA-UHFFFAOYSA-N
XLogP1.72
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide
CID 91771153
7-{[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 91828594
7-{[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 91832044
7-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 91832322
7-{[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 91836794
2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide
CID 91842094
7-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 91843308
7-{[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]methyl}-2-(methylthio)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 91844293
3-{[1-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperidin-4-yl]methyl}-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
CID 126942302
6-tert-butyl-3-{[1-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126944542
7-{[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino]methyl}-2-(methylthio)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 132406445
5-{[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 134699546

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 91838769) is 2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CSc1nn2c(=O)cc(CN(C)Cc3n[nH]c4c3CCC4)nc2s1.
What is the InChIKey of 2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XYWNATDQOBHPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS2/c1-20(8-12-10-4-3-5-11(10)17-18-12)7-9-6-13(22)21-14(16-9)24-15(19-21)23-2/h6H,3-5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 362.48 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 91838769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).