[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

C30H27F3N6O6S — CID 134182453

IUPAC[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C30H27F3N6O6S/c1-15-7-17(26-20(8-15)38-25(42-2)14-34-26)27-39-19-9-18(31)22(10-24(19)46-27)44-23-11-30(32,33)4-3-21(23)45-29(41)37-16-12-35-28(36-13-16)43-6-5-40/h7-10,12-14,21,23,40H,3-6,11H2,1-2H3,(H,37,41)/t21-,23+/m1/s1
InChIKeyKJDAWKQBWSLRGP-GGAORHGYSA-N
MW656.64 g/mol
LogP5.71
Rot. Bonds9

About [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (PubChem CID 134182453) has the molecular formula C30H27F3N6O6S and a molecular weight of 656.64 g/mol. Its IUPAC name is [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Name[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
PubChem CID134182453
Molecular FormulaC30H27F3N6O6S
Molecular Weight656.64 g/mol
Exact Mass656.17
IUPAC Name[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C30H27F3N6O6S/c1-15-7-17(26-20(8-15)38-25(42-2)14-34-26)27-39-19-9-18(31)22(10-24(19)46-27)44-23-11-30(32,33)4-3-21(23)45-29(41)37-16-12-35-28(36-13-16)43-6-5-40/h7-10,12-14,21,23,40H,3-6,11H2,1-2H3,(H,37,41)/t21-,23+/m1/s1
InChIKeyKJDAWKQBWSLRGP-GGAORHGYSA-N
XLogP5.71
TPSA150.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.64
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The IUPAC name of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (CID 134182453) is [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.
What is the SMILES notation for [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The canonical SMILES for [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The InChIKey is KJDAWKQBWSLRGP-GGAORHGYSA-N. The full InChI is InChI=1S/C30H27F3N6O6S/c1-15-7-17(26-20(8-15)38-25(42-2)14-34-26)27-39-19-9-18(31)22(10-24(19)46-27)44-23-11-30(32,33)4-3-21(23)45-29(41)37-16-12-35-28(36-13-16)43-6-5-40/h7-10,12-14,21,23,40H,3-6,11H2,1-2H3,(H,37,41)/t21-,23+/m1/s1.
What are the key properties of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate has a molecular weight of 656.64 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 134182453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).