2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H22N4O2S — CID 133495802

IUPAC2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCCC(C)(O)c3ccccc3)sc2n1
InChIInChI=1S/C18H22N4O2S/c1-3-7-14-12-15(23)22-17(20-14)25-16(21-22)19-11-10-18(2,24)13-8-5-4-6-9-13/h4-6,8-9,12,24H,3,7,10-11H2,1-2H3,(H,19,21)
InChIKeyIGNNGMRPKIPPGG-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.81
Rot. Bonds7

About 2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133495802) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133495802
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCCC(C)(O)c3ccccc3)sc2n1
InChIInChI=1S/C18H22N4O2S/c1-3-7-14-12-15(23)22-17(20-14)25-16(21-22)19-11-10-18(2,24)13-8-5-4-6-9-13/h4-6,8-9,12,24H,3,7,10-11H2,1-2H3,(H,19,21)
InChIKeyIGNNGMRPKIPPGG-UHFFFAOYSA-N
XLogP2.81
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013187
4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
CID 133270188
2-(5,5-dimethylhexan-2-ylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133311775
(2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid
CID 120964625
2-[2-(cyclopropylmethoxy)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 86900434
2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133477046
2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 86901810
2-[(1-methylpiperidin-4-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133383352
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133444995
2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133293356
2-(dicyclopropylmethylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133333789
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133345542

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133495802) is 2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(NCCC(C)(O)c3ccccc3)sc2n1.
What is the InChIKey of 2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IGNNGMRPKIPPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-3-7-14-12-15(23)22-17(20-14)25-16(21-22)19-11-10-18(2,24)13-8-5-4-6-9-13/h4-6,8-9,12,24H,3,7,10-11H2,1-2H3,(H,19,21).
What are the key properties of 2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 358.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133495802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).