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

C27H29N5O3S — CID 51695359

IUPAC2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC[C@H](Oc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)CC1
InChIInChI=1S/C27H29N5O3S/c1-3-23(35-22-7-5-4-6-8-22)26(34)31-15-13-30(14-16-31)18-21-17-24(33)32-27(28-21)36-25(29-32)20-11-9-19(2)10-12-20/h4-12,17,23H,3,13-16,18H2,1-2H3/t23-/m0/s1
InChIKeyRJZFJYYZVXKXOK-QHCPKHFHSA-N
MW503.63 g/mol
LogP3.63
Rot. Bonds7

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

2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51695359) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID51695359
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC[C@H](Oc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)CC1
InChIInChI=1S/C27H29N5O3S/c1-3-23(35-22-7-5-4-6-8-22)26(34)31-15-13-30(14-16-31)18-21-17-24(33)32-27(28-21)36-25(29-32)20-11-9-19(2)10-12-20/h4-12,17,23H,3,13-16,18H2,1-2H3/t23-/m0/s1
InChIKeyRJZFJYYZVXKXOK-QHCPKHFHSA-N
XLogP3.63
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]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-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 94081540
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 21472286
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803759
2-(4-fluorophenyl)-7-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803058
2-(2-fluorophenyl)-7-[[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802908
2-(2-fluorophenyl)-7-[[4-(4-methylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802790
2-(3-methoxyphenyl)-7-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802830
N-(2,5-dimethylphenyl)-4-[[2-(3-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide
CID 50803640
7-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803017
N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide
CID 50803181
N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-phenoxyacetamide
CID 50778063

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 51695359) is 2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC[C@H](Oc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)CC1.
What is the InChIKey of 2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RJZFJYYZVXKXOK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-3-23(35-22-7-5-4-6-8-22)26(34)31-15-13-30(14-16-31)18-21-17-24(33)32-27(28-21)36-25(29-32)20-11-9-19(2)10-12-20/h4-12,17,23H,3,13-16,18H2,1-2H3/t23-/m0/s1.
What are the key properties of 2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 503.63 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51695359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).