tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate

C33H34FN7O6S — CID 134182324

IUPACtert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CN(C(=O)OC(C)(C)C)CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C33H34FN7O6S/c1-17-9-20(29-23(10-17)39-28(44-6)15-37-29)30-40-22-11-21(34)25(12-27(22)48-30)45-26-16-41(32(43)47-33(3,4)5)8-7-24(26)46-31(42)38-19-13-35-18(2)36-14-19/h9-15,24,26H,7-8,16H2,1-6H3,(H,38,42)/t24-,26+/m0/s1
InChIKeySEUOGJHWCZCSNU-AZGAKELHSA-N
MW675.74 g/mol
LogP6.47
Rot. Bonds6

About tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate (PubChem CID 134182324) has the molecular formula C33H34FN7O6S and a molecular weight of 675.74 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate
PubChem CID134182324
Molecular FormulaC33H34FN7O6S
Molecular Weight675.74 g/mol
Exact Mass675.23
IUPAC Nametert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CN(C(=O)OC(C)(C)C)CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C33H34FN7O6S/c1-17-9-20(29-23(10-17)39-28(44-6)15-37-29)30-40-22-11-21(34)25(12-27(22)48-30)45-26-16-41(32(43)47-33(3,4)5)8-7-24(26)46-31(42)38-19-13-35-18(2)36-14-19/h9-15,24,26H,7-8,16H2,1-6H3,(H,38,42)/t24-,26+/m0/s1
InChIKeySEUOGJHWCZCSNU-AZGAKELHSA-N
XLogP6.47
TPSA150.78 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.74
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate (CID 134182324) is tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CN(C(=O)OC(C)(C)C)CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate?
The InChIKey is SEUOGJHWCZCSNU-AZGAKELHSA-N. The full InChI is InChI=1S/C33H34FN7O6S/c1-17-9-20(29-23(10-17)39-28(44-6)15-37-29)30-40-22-11-21(34)25(12-27(22)48-30)45-26-16-41(32(43)47-33(3,4)5)8-7-24(26)46-31(42)38-19-13-35-18(2)36-14-19/h9-15,24,26H,7-8,16H2,1-6H3,(H,38,42)/t24-,26+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate has a molecular weight of 675.74 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-[(2-methylpyrimidin-5-yl)carbamoyloxy]piperidine-1-carboxylate is sourced from PubChem (CID 134182324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).