[(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate

C30H28FN7O5S — CID 134182515

About [(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate

[(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134182515) has the molecular formula C30H28FN7O5S and a molecular weight of 617.66 g/mol. Its IUPAC name is [(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

• Compound Name: [(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate
• PubChem CID: 134182515
• Molecular Formula: C30H28FN7O5S
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.19
• IUPAC Name: [(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CN(C(C)=O)CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C30H28FN7O5S/c1-15-7-19(28-22(8-15)36-27(41-4)13-34-28)29-37-21-9-20(31)24(10-26(21)44-29)42-25-14-38(17(3)39)6-5-23(25)43-30(40)35-18-11-32-16(2)33-12-18/h7-13,23,25H,5-6,14H2,1-4H3,(H,35,40)/t23-,25+/m0/s1
• InChIKey: QWFLCPWMOPDTHY-UKILVPOCSA-N
• XLogP: 5.08
• TPSA: 141.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate?

The IUPAC name of [(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate (CID 134182515) is [(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate.

What is the SMILES notation for [(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate?

The canonical SMILES for [(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CN(C(C)=O)CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1.

What is the InChIKey of [(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate?

The InChIKey is QWFLCPWMOPDTHY-UKILVPOCSA-N. The full InChI is InChI=1S/C30H28FN7O5S/c1-15-7-19(28-22(8-15)36-27(41-4)13-34-28)29-37-21-9-20(31)24(10-26(21)44-29)42-25-14-38(17(3)39)6-5-23(25)43-30(40)35-18-11-32-16(2)33-12-18/h7-13,23,25H,5-6,14H2,1-4H3,(H,35,40)/t23-,25+/m0/s1.

What are the key properties of [(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate?

[(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 617.66 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-1-acetyl-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134182515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).