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

C30H26F3N5O5S — CID 139548257

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-(hydroxymethyl)-3-pyridinyl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5ccc(CO)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C30H26F3N5O5S/c1-15-7-18(27-21(8-15)37-26(41-2)13-35-27)28-38-20-9-19(31)23(10-25(20)44-28)42-24-11-30(32,33)6-5-22(24)43-29(40)36-16-3-4-17(14-39)34-12-16/h3-4,7-10,12-13,22,24,39H,5-6,11,14H2,1-2H3,(H,36,40)/t22-,24+/m1/s1
InChIKeyZPBDOJIFAHBCDU-VWNXMTODSA-N
MW625.63 g/mol
LogP6.43
Rot. Bonds7

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-(hydroxymethyl)-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-(hydroxymethyl)-3-pyridinyl]carbamate (PubChem CID 139548257) has the molecular formula C30H26F3N5O5S and a molecular weight of 625.63 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-(hydroxymethyl)-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-(hydroxymethyl)-3-pyridinyl]carbamate
PubChem CID139548257
Molecular FormulaC30H26F3N5O5S
Molecular Weight625.63 g/mol
Exact Mass625.16
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-(hydroxymethyl)-3-pyridinyl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5ccc(CO)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C30H26F3N5O5S/c1-15-7-18(27-21(8-15)37-26(41-2)13-35-27)28-38-20-9-19(31)23(10-25(20)44-28)42-24-11-30(32,33)6-5-22(24)43-29(40)36-16-3-4-17(14-39)34-12-16/h3-4,7-10,12-13,22,24,39H,5-6,11,14H2,1-2H3,(H,36,40)/t22-,24+/m1/s1
InChIKeyZPBDOJIFAHBCDU-VWNXMTODSA-N
XLogP6.43
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(hydroxymethyl)-3-pyridinyl]carbamate with MolForge

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Related Compounds

US10730868, Ex. No. 68
CID 134182320
US10730868, Ex. No. 102
CID 134182325
US10730868, Ex. No. 66
CID 134182432
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. 73
CID 134182541
US10730868, Ex. No. 2
CID 139548254
US10730868, Ex. No. 3
CID 139548326
US10730868, Ex. No. 7
CID 146555094
US10730868, Ex. No. 18
CID 134182069
US10730868, Ex. No. 23
CID 134182074

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-(hydroxymethyl)-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-(hydroxymethyl)-3-pyridinyl]carbamate (CID 139548257) 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-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-3-pyridinyl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5ccc(CO)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-(hydroxymethyl)-3-pyridinyl]carbamate?
The InChIKey is ZPBDOJIFAHBCDU-VWNXMTODSA-N. The full InChI is InChI=1S/C30H26F3N5O5S/c1-15-7-18(27-21(8-15)37-26(41-2)13-35-27)28-38-20-9-19(31)23(10-25(20)44-28)42-24-11-30(32,33)6-5-22(24)43-29(40)36-16-3-4-17(14-39)34-12-16/h3-4,7-10,12-13,22,24,39H,5-6,11,14H2,1-2H3,(H,36,40)/t22-,24+/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-(hydroxymethyl)-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-(hydroxymethyl)-3-pyridinyl]carbamate has a molecular weight of 625.63 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-(hydroxymethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 139548257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).