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

C26H27N5O2S — CID 94081540

IUPAC2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC[C@H](C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1)c1ccccc1
InChIInChI=1S/C26H27N5O2S/c1-2-22(19-9-5-3-6-10-19)25(33)30-15-13-29(14-16-30)18-21-17-23(32)31-26(27-21)34-24(28-31)20-11-7-4-8-12-20/h3-12,17,22H,2,13-16,18H2,1H3/t22-/m0/s1
InChIKeyBSPCCJHRCZFGOD-QFIPXVFZSA-N
MW473.60 g/mol
LogP3.66
Rot. Bonds6

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

2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 94081540) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID94081540
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC[C@H](C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1)c1ccccc1
InChIInChI=1S/C26H27N5O2S/c1-2-22(19-9-5-3-6-10-19)25(33)30-15-13-29(14-16-30)18-21-17-23(32)31-26(27-21)34-24(28-31)20-11-7-4-8-12-20/h3-12,17,22H,2,13-16,18H2,1H3/t22-/m0/s1
InChIKeyBSPCCJHRCZFGOD-QFIPXVFZSA-N
XLogP3.66
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 94081540) is 2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC[C@H](C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1)c1ccccc1.
What is the InChIKey of 2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BSPCCJHRCZFGOD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-2-22(19-9-5-3-6-10-19)25(33)30-15-13-29(14-16-30)18-21-17-23(32)31-26(27-21)34-24(28-31)20-11-7-4-8-12-20/h3-12,17,22H,2,13-16,18H2,1H3/t22-/m0/s1.
What are the key properties of 2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 473.60 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-7-[[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 94081540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).