5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole

C23H22FN3O3S — CID 134182533

IUPAC5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC[C@@H]5OC)cc4s3)cc(C)cc2n1
InChIInChI=1S/C23H22FN3O3S/c1-12-7-13(22-16(8-12)26-21(29-3)11-25-22)23-27-15-9-14(24)19(10-20(15)31-23)30-18-6-4-5-17(18)28-2/h7-11,17-18H,4-6H2,1-3H3/t17-,18+/m0/s1
InChIKeyGQEKPWCZQFDQQQ-ZWKOTPCHSA-N
MW439.51 g/mol
LogP5.31
Rot. Bonds5

About 5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole

5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole (PubChem CID 134182533) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole
PubChem CID134182533
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC[C@@H]5OC)cc4s3)cc(C)cc2n1
InChIInChI=1S/C23H22FN3O3S/c1-12-7-13(22-16(8-12)26-21(29-3)11-25-22)23-27-15-9-14(24)19(10-20(15)31-23)30-18-6-4-5-17(18)28-2/h7-11,17-18H,4-6H2,1-3H3/t17-,18+/m0/s1
InChIKeyGQEKPWCZQFDQQQ-ZWKOTPCHSA-N
XLogP5.31
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole?
The IUPAC name of 5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole (CID 134182533) is 5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole?
The canonical SMILES for 5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC[C@@H]5OC)cc4s3)cc(C)cc2n1.
What is the InChIKey of 5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole?
The InChIKey is GQEKPWCZQFDQQQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-12-7-13(22-16(8-12)26-21(29-3)11-25-22)23-27-15-9-14(24)19(10-20(15)31-23)30-18-6-4-5-17(18)28-2/h7-11,17-18H,4-6H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of 5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole?
5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole has a molecular weight of 439.51 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[(1R,2S)-2-methoxycyclopentyl]oxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole is sourced from PubChem (CID 134182533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).