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

C30H25F4N7O5S — CID 134182516

IUPAC[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CN(C(=O)C(F)(F)F)CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C30H25F4N7O5S/c1-14-6-17(26-20(7-14)39-25(44-3)12-37-26)27-40-19-8-18(31)22(9-24(19)47-27)45-23-13-41(28(42)30(32,33)34)5-4-21(23)46-29(43)38-16-10-35-15(2)36-11-16/h6-12,21,23H,4-5,13H2,1-3H3,(H,38,43)/t21-,23+/m0/s1
InChIKeySBQSZJMWDSVPCP-JTHBVZDNSA-N
MW671.63 g/mol
LogP5.62
Rot. Bonds6

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

[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134182516) has the molecular formula C30H25F4N7O5S and a molecular weight of 671.63 g/mol. Its IUPAC name is [(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

Compound Name[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate
PubChem CID134182516
Molecular FormulaC30H25F4N7O5S
Molecular Weight671.63 g/mol
Exact Mass671.16
IUPAC Name[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CN(C(=O)C(F)(F)F)CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C30H25F4N7O5S/c1-14-6-17(26-20(7-14)39-25(44-3)12-37-26)27-40-19-8-18(31)22(9-24(19)47-27)45-23-13-41(28(42)30(32,33)34)5-4-21(23)46-29(43)38-16-10-35-15(2)36-11-16/h6-12,21,23H,4-5,13H2,1-3H3,(H,38,43)/t21-,23+/m0/s1
InChIKeySBQSZJMWDSVPCP-JTHBVZDNSA-N
XLogP5.62
TPSA141.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.63
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate?
The IUPAC name of [(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate (CID 134182516) is [(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate.
What is the SMILES notation for [(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate?
The canonical SMILES for [(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CN(C(=O)C(F)(F)F)CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of [(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate?
The InChIKey is SBQSZJMWDSVPCP-JTHBVZDNSA-N. The full InChI is InChI=1S/C30H25F4N7O5S/c1-14-6-17(26-20(7-14)39-25(44-3)12-37-26)27-40-19-8-18(31)22(9-24(19)47-27)45-23-13-41(28(42)30(32,33)34)5-4-21(23)46-29(43)38-16-10-35-15(2)36-11-16/h6-12,21,23H,4-5,13H2,1-3H3,(H,38,43)/t21-,23+/m0/s1.
What are the key properties of [(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate?
[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 671.63 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134182516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).