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

C20H25N5O3S — CID 8872410

IUPAC2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(CN2CCN(Cc3nn4c(=O)cc(C)nc4s3)CC2)cc1OC
InChIInChI=1S/C20H25N5O3S/c1-14-10-19(26)25-20(21-14)29-18(22-25)13-24-8-6-23(7-9-24)12-15-4-5-16(27-2)17(11-15)28-3/h4-5,10-11H,6-9,12-13H2,1-3H3
InChIKeyNOTYUJURWJJGKB-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.79
Rot. Bonds6

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

2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 8872410) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID8872410
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(CN2CCN(Cc3nn4c(=O)cc(C)nc4s3)CC2)cc1OC
InChIInChI=1S/C20H25N5O3S/c1-14-10-19(26)25-20(21-14)29-18(22-25)13-24-8-6-23(7-9-24)12-15-4-5-16(27-2)17(11-15)28-3/h4-5,10-11H,6-9,12-13H2,1-3H3
InChIKeyNOTYUJURWJJGKB-UHFFFAOYSA-N
XLogP1.79
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-hydroxypyrrolidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 62917529
7-methyl-2-[[4-(2-oxo-1-phenylpyrrolidin-3-yl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 102557038
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 8985546
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 9207869
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
7-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 42892009
2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 139002858
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147142
3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163918

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 8872410) is 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1ccc(CN2CCN(Cc3nn4c(=O)cc(C)nc4s3)CC2)cc1OC.
What is the InChIKey of 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NOTYUJURWJJGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-14-10-19(26)25-20(21-14)29-18(22-25)13-24-8-6-23(7-9-24)12-15-4-5-16(27-2)17(11-15)28-3/h4-5,10-11H,6-9,12-13H2,1-3H3.
What are the key properties of 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 415.52 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 8872410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).