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

C21H25N5O2S — CID 133342557

IUPAC2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCC(=O)N3CCC(Cc4ccccc4)CC3)sc2n1
InChIInChI=1S/C21H25N5O2S/c1-2-17-13-18(27)26-21(23-17)29-20(24-26)22-14-19(28)25-10-8-16(9-11-25)12-15-6-4-3-5-7-15/h3-7,13,16H,2,8-12,14H2,1H3,(H,22,24)
InChIKeyOPPSKSHSLQZWLT-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.61
Rot. Bonds6

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

2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133342557) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133342557
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCC(=O)N3CCC(Cc4ccccc4)CC3)sc2n1
InChIInChI=1S/C21H25N5O2S/c1-2-17-13-18(27)26-21(23-17)29-20(24-26)22-14-19(28)25-10-8-16(9-11-25)12-15-6-4-3-5-7-15/h3-7,13,16H,2,8-12,14H2,1H3,(H,22,24)
InChIKeyOPPSKSHSLQZWLT-UHFFFAOYSA-N
XLogP2.61
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16868214
1-(4-benzylpiperidin-1-yl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]ethanone
CID 133342486
1-(4-benzylpiperidin-1-yl)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39081904
1-(4-benzylpiperidin-1-yl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethanone
CID 133342559
1-(4-benzylpiperidin-1-yl)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]ethanone
CID 133342561
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 112995482
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one
CID 121051013
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133275214
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]propane-1-sulfonamide
CID 112995483
5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]pyrazine-2-carboxylic acid
CID 122048849
1-(4-benzylpiperidin-1-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]ethanone
CID 133342535

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133342557) is 2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NCC(=O)N3CCC(Cc4ccccc4)CC3)sc2n1.
What is the InChIKey of 2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OPPSKSHSLQZWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-2-17-13-18(27)26-21(23-17)29-20(24-26)22-14-19(28)25-10-8-16(9-11-25)12-15-6-4-3-5-7-15/h3-7,13,16H,2,8-12,14H2,1H3,(H,22,24).
What are the key properties of 2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 411.53 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133342557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).