benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate

C24H29N5O4S — CID 55935031

About benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate (PubChem CID 55935031) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate
• PubChem CID: 55935031
• Molecular Formula: C24H29N5O4S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.19
• IUPAC Name: benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
• InChI: InChI=1S/C24H29N5O4S/c1-17(2)21(26-24(32)33-16-18-6-4-3-5-7-18)22(31)28-10-8-27(9-11-28)15-19-14-20(30)29-12-13-34-23(29)25-19/h3-7,12-14,17,21H,8-11,15-16H2,1-2H3,(H,26,32)/t21-/m0/s1
• InChIKey: QGFIBPSEBYDTJI-NRFANRHFSA-N
• XLogP: 2.35
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate (CID 55935031) is benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1.

What is the InChIKey of benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate?

The InChIKey is QGFIBPSEBYDTJI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-17(2)21(26-24(32)33-16-18-6-4-3-5-7-18)22(31)28-10-8-27(9-11-28)15-19-14-20(30)29-12-13-34-23(29)25-19/h3-7,12-14,17,21H,8-11,15-16H2,1-2H3,(H,26,32)/t21-/m0/s1.

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

benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate has a molecular weight of 483.59 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 55935031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).