[6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

C31H28F3N5O6S — CID 146555099

IUPAC[6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCCC(F)(F)C5)c(OC(=O)Nc5cnc(OCCO)nc5)c4s3)cc(C)cc2c1
InChIInChI=1S/C31H28F3N5O6S/c1-16-8-17-10-20(42-2)15-35-24(17)21(9-16)28-39-23-11-22(32)25(44-19-4-3-5-31(33,34)12-19)26(27(23)46-28)45-30(41)38-18-13-36-29(37-14-18)43-7-6-40/h8-11,13-15,19,40H,3-7,12H2,1-2H3,(H,38,41)/t19-/m1/s1
InChIKeyGLXAQUGUWWLJEN-LJQANCHMSA-N
MW655.66 g/mol
LogP6.70
Rot. Bonds9

About [6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

[6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (PubChem CID 146555099) has the molecular formula C31H28F3N5O6S and a molecular weight of 655.66 g/mol. Its IUPAC name is [6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Name[6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
PubChem CID146555099
Molecular FormulaC31H28F3N5O6S
Molecular Weight655.66 g/mol
Exact Mass655.17
IUPAC Name[6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCCC(F)(F)C5)c(OC(=O)Nc5cnc(OCCO)nc5)c4s3)cc(C)cc2c1
InChIInChI=1S/C31H28F3N5O6S/c1-16-8-17-10-20(42-2)15-35-24(17)21(9-16)28-39-23-11-22(32)25(44-19-4-3-5-31(33,34)12-19)26(27(23)46-28)45-30(41)38-18-13-36-29(37-14-18)43-7-6-40/h8-11,13-15,19,40H,3-7,12H2,1-2H3,(H,38,41)/t19-/m1/s1
InChIKeyGLXAQUGUWWLJEN-LJQANCHMSA-N
XLogP6.70
TPSA137.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.66
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate with MolForge

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Related Compounds

US10730868, Ex. No. 76
CID 134182079
US10730868, Ex. No. 68
CID 134182320
US10730868, Ex. No. 102
CID 134182325
US10730868, Ex. No. 15
CID 134182455
US10730868, Ex. No. 19
CID 134182458
Rac-cis-2-((5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)benzo[d]thiazol-6-yl)oxy) cyclobutyl (2-methylpyrimidin-5-yl)carbamate
CID 134182464
US10730868, Ex. No. 6
CID 139548257
US10730868, Ex. No. 3
CID 139548326
US10730868, Ex. No. 7
CID 146555094
US10730868, Ex. No. 18
CID 134182069
US10730868, Ex. No. 101
CID 134182087
US10730868, Ex. No. 70
CID 134182321

Frequently Asked Questions

What is the IUPAC name of [6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The IUPAC name of [6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (CID 146555099) is [6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.
What is the SMILES notation for [6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The canonical SMILES for [6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCCC(F)(F)C5)c(OC(=O)Nc5cnc(OCCO)nc5)c4s3)cc(C)cc2c1.
What is the InChIKey of [6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The InChIKey is GLXAQUGUWWLJEN-LJQANCHMSA-N. The full InChI is InChI=1S/C31H28F3N5O6S/c1-16-8-17-10-20(42-2)15-35-24(17)21(9-16)28-39-23-11-22(32)25(44-19-4-3-5-31(33,34)12-19)26(27(23)46-28)45-30(41)38-18-13-36-29(37-14-18)43-7-6-40/h8-11,13-15,19,40H,3-7,12H2,1-2H3,(H,38,41)/t19-/m1/s1.
What are the key properties of [6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
[6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate has a molecular weight of 655.66 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1R)-3,3-difluorocyclohexyl]oxy-5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-7-yl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 146555099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).