[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate

C29H27FN6O5S — CID 139522330

IUPAC[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)OC(=O)Nc5ccnc(C(=O)N(C)C)c5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C29H27FN6O5S/c1-15-8-18(26-21(9-15)34-25(39-5)13-32-26)27-35-20-11-19(30)23(12-24(20)42-27)40-14-16(2)41-29(38)33-17-6-7-31-22(10-17)28(37)36(3)4/h6-13,16H,14H2,1-5H3,(H,31,33,38)/t16-/m1/s1
InChIKeyUKXNNZSSMNNALB-MRXNPFEDSA-N
MW590.64 g/mol
LogP5.48
Rot. Bonds8

About [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate

[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate (PubChem CID 139522330) has the molecular formula C29H27FN6O5S and a molecular weight of 590.64 g/mol. Its IUPAC name is [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate.

Molecular Properties

Compound Name[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate
PubChem CID139522330
Molecular FormulaC29H27FN6O5S
Molecular Weight590.64 g/mol
Exact Mass590.17
IUPAC Name[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)OC(=O)Nc5ccnc(C(=O)N(C)C)c5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C29H27FN6O5S/c1-15-8-18(26-21(9-15)34-25(39-5)13-32-26)27-35-20-11-19(30)23(12-24(20)42-27)40-14-16(2)41-29(38)33-17-6-7-31-22(10-17)28(37)36(3)4/h6-13,16H,14H2,1-5H3,(H,31,33,38)/t16-/m1/s1
InChIKeyUKXNNZSSMNNALB-MRXNPFEDSA-N
XLogP5.48
TPSA128.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate with MolForge

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Related Compounds

US10730868, Ex. No. 68
CID 134182320
US10730868, Ex. No. 66
CID 134182432
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. 6
CID 139548257
US10730868, Ex. No. 7
CID 146555094
US10730868, Ex. No. 18
CID 134182069
US10730868, Ex. No. 23
CID 134182074
(1R,2S)-2-((5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)benzo[d]thiazol-6-yl)ox y)cyclopentyl (6-(dimethylcarbamoyl)pyridin-3-yl)carbamate
CID 134182075
US10730868, Ex. No. 89
CID 134182084
US10730868, Ex. No. 33
CID 134182285

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate?
The IUPAC name of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate (CID 139522330) is [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate.
What is the SMILES notation for [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate?
The canonical SMILES for [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate is COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)OC(=O)Nc5ccnc(C(=O)N(C)C)c5)cc4s3)cc(C)cc2n1.
What is the InChIKey of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate?
The InChIKey is UKXNNZSSMNNALB-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H27FN6O5S/c1-15-8-18(26-21(9-15)34-25(39-5)13-32-26)27-35-20-11-19(30)23(12-24(20)42-27)40-14-16(2)41-29(38)33-17-6-7-31-22(10-17)28(37)36(3)4/h6-13,16H,14H2,1-5H3,(H,31,33,38)/t16-/m1/s1.
What are the key properties of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate?
[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate has a molecular weight of 590.64 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(dimethylcarbamoyl)-4-pyridinyl]carbamate is sourced from PubChem (CID 139522330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).