4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide

C25H31N5O3S — CID 55936584

About 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide

4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide (PubChem CID 55936584) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide
• PubChem CID: 55936584
• Molecular Formula: C25H31N5O3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.21
• IUPAC Name: 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide
• SMILES: C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
• InChI: InChI=1S/C25H31N5O3S/c1-17(26-22(32)18-5-7-19(8-6-18)25(2,3)4)23(33)29-11-9-28(10-12-29)16-20-15-21(31)30-13-14-34-24(30)27-20/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,26,32)/t17-/m0/s1
• InChIKey: BMXQUTDRWFEQIS-KRWDZBQOSA-N
• XLogP: 2.52
• TPSA: 87.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide (CID 55936584) is 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide is C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1.

What is the InChIKey of 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide?

The InChIKey is BMXQUTDRWFEQIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-17(26-22(32)18-5-7-19(8-6-18)25(2,3)4)23(33)29-11-9-28(10-12-29)16-20-15-21(31)30-13-14-34-24(30)27-20/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,26,32)/t17-/m0/s1.

What are the key properties of 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide?

4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide has a molecular weight of 481.62 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide is sourced from PubChem (CID 55936584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).