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

C17H23N4OS+ — CID 9249470

IUPAC1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium
SMILESCc1cc(=O)n2nc(C[NH2+]C34CC5CC(CC(C5)C3)C4)sc2n1
InChIInChI=1S/C17H22N4OS/c1-10-2-15(22)21-16(19-10)23-14(20-21)9-18-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-13,18H,3-9H2,1H3/p+1
InChIKeySHLNFLKBALZDOG-UHFFFAOYSA-O
MW331.47 g/mol
LogP1.49
Rot. Bonds3

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

1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium (PubChem CID 9249470) has the molecular formula C17H23N4OS+ and a molecular weight of 331.47 g/mol. Its IUPAC name is 1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium
PubChem CID9249470
Molecular FormulaC17H23N4OS+
Molecular Weight331.47 g/mol
Exact Mass331.16
IUPAC Name1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium
SMILESCc1cc(=O)n2nc(C[NH2+]C34CC5CC(CC(C5)C3)C4)sc2n1
InChIInChI=1S/C17H22N4OS/c1-10-2-15(22)21-16(19-10)23-14(20-21)9-18-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-13,18H,3-9H2,1H3/p+1
InChIKeySHLNFLKBALZDOG-UHFFFAOYSA-O
XLogP1.49
TPSA63.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of 1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium (CID 9249470) is 1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for 1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for 1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium is Cc1cc(=O)n2nc(C[NH2+]C34CC5CC(CC(C5)C3)C4)sc2n1.
What is the InChIKey of 1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium?
The InChIKey is SHLNFLKBALZDOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4OS/c1-10-2-15(22)21-16(19-10)23-14(20-21)9-18-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-13,18H,3-9H2,1H3/p+1.
What are the key properties of 1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium?
1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium has a molecular weight of 331.47 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 9249470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).