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

C31H29FN6O5S — CID 134182075

IUPAC[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCC[C@H]5OC(=O)Nc5ccc(C(=O)N(C)C)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C31H29FN6O5S/c1-16-10-18(28-22(11-16)36-27(41-4)15-34-28)29-37-21-12-19(32)25(13-26(21)44-29)42-23-6-5-7-24(23)43-31(40)35-17-8-9-20(33-14-17)30(39)38(2)3/h8-15,23-24H,5-7H2,1-4H3,(H,35,40)/t23-,24+/m0/s1
InChIKeyZDQIYQIVPAWJQI-BJKOFHAPSA-N
MW616.68 g/mol
LogP6.01
Rot. Bonds7

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

[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate (PubChem CID 134182075) has the molecular formula C31H29FN6O5S and a molecular weight of 616.68 g/mol. Its IUPAC name is [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate
PubChem CID134182075
Molecular FormulaC31H29FN6O5S
Molecular Weight616.68 g/mol
Exact Mass616.19
IUPAC Name[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCC[C@H]5OC(=O)Nc5ccc(C(=O)N(C)C)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C31H29FN6O5S/c1-16-10-18(28-22(11-16)36-27(41-4)15-34-28)29-37-21-12-19(32)25(13-26(21)44-29)42-23-6-5-7-24(23)43-31(40)35-17-8-9-20(33-14-17)30(39)38(2)3/h8-15,23-24H,5-7H2,1-4H3,(H,35,40)/t23-,24+/m0/s1
InChIKeyZDQIYQIVPAWJQI-BJKOFHAPSA-N
XLogP6.01
TPSA128.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate?
The IUPAC name of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate (CID 134182075) is [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate.
What is the SMILES notation for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate?
The canonical SMILES for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCC[C@H]5OC(=O)Nc5ccc(C(=O)N(C)C)nc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate?
The InChIKey is ZDQIYQIVPAWJQI-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H29FN6O5S/c1-16-10-18(28-22(11-16)36-27(41-4)15-34-28)29-37-21-12-19(32)25(13-26(21)44-29)42-23-6-5-7-24(23)43-31(40)35-17-8-9-20(33-14-17)30(39)38(2)3/h8-15,23-24H,5-7H2,1-4H3,(H,35,40)/t23-,24+/m0/s1.
What are the key properties of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate?
[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate has a molecular weight of 616.68 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[6-(dimethylcarbamoyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 134182075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).