5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C20H22N6O2S — CID 53053998

IUPAC5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESO=C(c1cc(=O)nc2sc(N3CCCC3)nn12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22N6O2S/c27-17-14-16(26-19(21-17)29-20(22-26)25-8-4-5-9-25)18(28)24-12-10-23(11-13-24)15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2
InChIKeyGBWULADYYVXGIS-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.71
Rot. Bonds3

About 5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 53053998) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID53053998
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESO=C(c1cc(=O)nc2sc(N3CCCC3)nn12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22N6O2S/c27-17-14-16(26-19(21-17)29-20(22-26)25-8-4-5-9-25)18(28)24-12-10-23(11-13-24)15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2
InChIKeyGBWULADYYVXGIS-UHFFFAOYSA-N
XLogP1.71
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2-methylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053772
N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053993
N-butyl-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053753
N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053758
N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053764
N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053760
N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053999
(4-phenylpiperazin-1-yl)-(6-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 84573598
N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53054031
2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053896
N-(3-ethoxypropyl)-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053748
2-(4-methylpiperidin-1-yl)-7-oxo-N-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053786

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 53053998) is 5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is O=C(c1cc(=O)nc2sc(N3CCCC3)nn12)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is GBWULADYYVXGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c27-17-14-16(26-19(21-17)29-20(22-26)25-8-4-5-9-25)18(28)24-12-10-23(11-13-24)15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2.
What are the key properties of 5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 410.50 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 53053998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).