7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H24N4O2S — CID 133384961

IUPAC7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCCCC3CCCCC3O)sc2n1
InChIInChI=1S/C16H24N4O2S/c1-2-12-10-14(22)20-16(18-12)23-15(19-20)17-9-5-7-11-6-3-4-8-13(11)21/h10-11,13,21H,2-9H2,1H3,(H,17,19)
InChIKeyCXYQLWGCQAUNRP-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.46
Rot. Bonds6

About 7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133384961) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133384961
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCCCC3CCCCC3O)sc2n1
InChIInChI=1S/C16H24N4O2S/c1-2-12-10-14(22)20-16(18-12)23-15(19-20)17-9-5-7-11-6-3-4-8-13(11)21/h10-11,13,21H,2-9H2,1H3,(H,17,19)
InChIKeyCXYQLWGCQAUNRP-UHFFFAOYSA-N
XLogP2.46
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133343995
2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133302394
2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133342557
7-ethyl-2-(1,3-thiazol-4-ylmethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133278099
2-[2-(cyclopropylmethoxy)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 86900434
7-ethyl-2-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 97185423
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-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133439043
2-[(3,4-diethyl-6-oxo-1H-pyridazin-5-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133367446
2-(dicyclopropylmethylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133333789
2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133380359
7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133324724

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133384961) is 7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NCCCC3CCCCC3O)sc2n1.
What is the InChIKey of 7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CXYQLWGCQAUNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-2-12-10-14(22)20-16(18-12)23-15(19-20)17-9-5-7-11-6-3-4-8-13(11)21/h10-11,13,21H,2-9H2,1H3,(H,17,19).
What are the key properties of 7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 336.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133384961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).