7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H20N4O2S — CID 133474075

IUPAC7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC3CCOC(c4ccccc4)C3)sc2n1
InChIInChI=1S/C18H20N4O2S/c1-2-13-11-16(23)22-18(20-13)25-17(21-22)19-14-8-9-24-15(10-14)12-6-4-3-5-7-12/h3-7,11,14-15H,2,8-10H2,1H3,(H,19,21)
InChIKeyVIJRTNHWDWBRJV-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.05
Rot. Bonds4

About 7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133474075) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133474075
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC3CCOC(c4ccccc4)C3)sc2n1
InChIInChI=1S/C18H20N4O2S/c1-2-13-11-16(23)22-18(20-13)25-17(21-22)19-14-8-9-24-15(10-14)12-6-4-3-5-7-12/h3-7,11,14-15H,2,8-10H2,1H3,(H,19,21)
InChIKeyVIJRTNHWDWBRJV-UHFFFAOYSA-N
XLogP3.05
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethyl-2-(2-phenylmorpholin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013710
1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione
CID 133417730
2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133363343
7-ethyl-2-(2-methyl-6-phenylmorpholin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133274559
7-ethyl-2-[2-(4-fluorophenyl)morpholin-4-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013886
4-phenyl-N-(2-phenyloxan-4-yl)-1,3-thiazol-2-amine
CID 133474166
2-[(1-methylpiperidin-4-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133383352
4,6-dimethyl-N-(2-phenyloxan-4-yl)pyrimidin-2-amine
CID 133474071
3-cyclopropyl-N-(2-phenyloxan-4-yl)-1,2,4-thiadiazol-5-amine
CID 133474148
2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133439043
2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133342557
4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile
CID 133296348

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133474075) is 7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NC3CCOC(c4ccccc4)C3)sc2n1.
What is the InChIKey of 7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VIJRTNHWDWBRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-2-13-11-16(23)22-18(20-13)25-17(21-22)19-14-8-9-24-15(10-14)12-6-4-3-5-7-12/h3-7,11,14-15H,2,8-10H2,1H3,(H,19,21).
What are the key properties of 7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 356.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-[(2-phenyloxan-4-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133474075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).