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

C18H18F3N5OS — CID 55768326

IUPAC2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nc2s1
InChIInChI=1S/C18H18F3N5OS/c1-12-23-26-16(27)10-14(22-17(26)28-12)11-24-5-7-25(8-6-24)15-4-2-3-13(9-15)18(19,20)21/h2-4,9-10H,5-8,11H2,1H3
InChIKeyGTOJPSSKQREQSL-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.80
Rot. Bonds3

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

2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 55768326) has the molecular formula C18H18F3N5OS and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID55768326
Molecular FormulaC18H18F3N5OS
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nc2s1
InChIInChI=1S/C18H18F3N5OS/c1-12-23-26-16(27)10-14(22-17(26)28-12)11-24-5-7-25(8-6-24)15-4-2-3-13(9-15)18(19,20)21/h2-4,9-10H,5-8,11H2,1H3
InChIKeyGTOJPSSKQREQSL-UHFFFAOYSA-N
XLogP2.80
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199925
2-phenyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53044274
2-methyl-7-[[4-(2-phenylethyl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55829501
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
2-thiophen-2-yl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 46807557
1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 791479
6-methyl-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8720923
1-(anthracen-9-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2244842
N,N,4-trimethyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxamide
CID 22199140
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135569887
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 55768326) is 2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nc2s1.
What is the InChIKey of 2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GTOJPSSKQREQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5OS/c1-12-23-26-16(27)10-14(22-17(26)28-12)11-24-5-7-25(8-6-24)15-4-2-3-13(9-15)18(19,20)21/h2-4,9-10H,5-8,11H2,1H3.
What are the key properties of 2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 409.44 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 55768326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).