2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H20N4O3S — CID 24649117

IUPAC2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCC(C(=O)c4ccc(O)cc4)CC3)sc2n1
InChIInChI=1S/C19H20N4O3S/c1-12-10-17(25)23-19(20-12)27-16(21-23)11-22-8-6-14(7-9-22)18(26)13-2-4-15(24)5-3-13/h2-5,10,14,24H,6-9,11H2,1H3
InChIKeyHNASUJYDBADLDJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.26
Rot. Bonds4

About 2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 24649117) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID24649117
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCC(C(=O)c4ccc(O)cc4)CC3)sc2n1
InChIInChI=1S/C19H20N4O3S/c1-12-10-17(25)23-19(20-12)27-16(21-23)11-22-8-6-14(7-9-22)18(26)13-2-4-15(24)5-3-13/h2-5,10,14,24H,6-9,11H2,1H3
InChIKeyHNASUJYDBADLDJ-UHFFFAOYSA-N
XLogP2.26
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 24649117) is 2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN3CCC(C(=O)c4ccc(O)cc4)CC3)sc2n1.
What is the InChIKey of 2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HNASUJYDBADLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-12-10-17(25)23-19(20-12)27-16(21-23)11-22-8-6-14(7-9-22)18(26)13-2-4-15(24)5-3-13/h2-5,10,14,24H,6-9,11H2,1H3.
What are the key properties of 2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 384.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-hydroxybenzoyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 24649117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).