[(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-hydroxyethyl)pyrimidin-5-yl]carbamate

C30H27F3N6O5S — CID 139548326

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-hydroxyethyl)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(CCO)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C30H27F3N6O5S/c1-15-7-17(27-20(8-15)38-26(42-2)14-36-27)28-39-19-9-18(31)22(10-24(19)45-28)43-23-11-30(32,33)5-3-21(23)44-29(41)37-16-12-34-25(4-6-40)35-13-16/h7-10,12-14,21,23,40H,3-6,11H2,1-2H3,(H,37,41)/t21-,23+/m1/s1
InChIKeySXNHGFIVTQUQEN-GGAORHGYSA-N
MW640.64 g/mol
LogP5.87
Rot. Bonds8

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-hydroxyethyl)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-hydroxyethyl)pyrimidin-5-yl]carbamate (PubChem CID 139548326) has the molecular formula C30H27F3N6O5S and a molecular weight of 640.64 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-hydroxyethyl)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-hydroxyethyl)pyrimidin-5-yl]carbamate
PubChem CID139548326
Molecular FormulaC30H27F3N6O5S
Molecular Weight640.64 g/mol
Exact Mass640.17
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-hydroxyethyl)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(CCO)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C30H27F3N6O5S/c1-15-7-17(27-20(8-15)38-26(42-2)14-36-27)28-39-19-9-18(31)22(10-24(19)45-28)43-23-11-30(32,33)5-3-21(23)44-29(41)37-16-12-34-25(4-6-40)35-13-16/h7-10,12-14,21,23,40H,3-6,11H2,1-2H3,(H,37,41)/t21-,23+/m1/s1
InChIKeySXNHGFIVTQUQEN-GGAORHGYSA-N
XLogP5.87
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.64
LogP ≤ 55.87
H-Bond Donors ≤ 52
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-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-hydroxyethyl)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-hydroxyethyl)pyrimidin-5-yl]carbamate (CID 139548326) 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-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(CCO)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-hydroxyethyl)pyrimidin-5-yl]carbamate?
The InChIKey is SXNHGFIVTQUQEN-GGAORHGYSA-N. The full InChI is InChI=1S/C30H27F3N6O5S/c1-15-7-17(27-20(8-15)38-26(42-2)14-36-27)28-39-19-9-18(31)22(10-24(19)45-28)43-23-11-30(32,33)5-3-21(23)44-29(41)37-16-12-34-25(4-6-40)35-13-16/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-hydroxyethyl)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-hydroxyethyl)pyrimidin-5-yl]carbamate has a molecular weight of 640.64 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 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-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 139548326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).