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

C34H33F3N6O6S — CID 139548254

IUPAC[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5ccc(C(=O)NCC(C)(C)O)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C34H33F3N6O6S/c1-17-9-19(29-23(10-17)42-28(47-4)15-39-29)31-43-22-11-20(35)25(12-27(22)50-31)48-26-13-34(36,37)8-7-24(26)49-32(45)41-18-5-6-21(38-14-18)30(44)40-16-33(2,3)46/h5-6,9-12,14-15,24,26,46H,7-8,13,16H2,1-4H3,(H,40,44)(H,41,45)/t24-,26+/m1/s1
InChIKeyJCOZQNDWRZSCMV-RSXGOPAZSA-N
MW710.74 g/mol
LogP6.44
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-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamate

[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamate (PubChem CID 139548254) has the molecular formula C34H33F3N6O6S and a molecular weight of 710.74 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-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]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-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamate
PubChem CID139548254
Molecular FormulaC34H33F3N6O6S
Molecular Weight710.74 g/mol
Exact Mass710.21
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-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5ccc(C(=O)NCC(C)(C)O)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C34H33F3N6O6S/c1-17-9-19(29-23(10-17)42-28(47-4)15-39-29)31-43-22-11-20(35)25(12-27(22)50-31)48-26-13-34(36,37)8-7-24(26)49-32(45)41-18-5-6-21(38-14-18)30(44)40-16-33(2,3)46/h5-6,9-12,14-15,24,26,46H,7-8,13,16H2,1-4H3,(H,40,44)(H,41,45)/t24-,26+/m1/s1
InChIKeyJCOZQNDWRZSCMV-RSXGOPAZSA-N
XLogP6.44
TPSA157.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.74
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]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-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]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-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamate (CID 139548254) is [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]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-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]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-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5ccc(C(=O)NCC(C)(C)O)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-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamate?
The InChIKey is JCOZQNDWRZSCMV-RSXGOPAZSA-N. The full InChI is InChI=1S/C34H33F3N6O6S/c1-17-9-19(29-23(10-17)42-28(47-4)15-39-29)31-43-22-11-20(35)25(12-27(22)50-31)48-26-13-34(36,37)8-7-24(26)49-32(45)41-18-5-6-21(38-14-18)30(44)40-16-33(2,3)46/h5-6,9-12,14-15,24,26,46H,7-8,13,16H2,1-4H3,(H,40,44)(H,41,45)/t24-,26+/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-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamate?
[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamate has a molecular weight of 710.74 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 139548254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).