1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid

C31H29FN6O6S — CID 139508557

IUPAC1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid
SMILESCOc1cnc2c(-c3nc4cc(F)c(OCC(C)N(C(=O)O)c5ccc(C(=O)N6CC[C@@H](O)C6)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C31H29FN6O6S/c1-16-8-20(28-24(9-16)35-27(43-3)13-34-28)29-36-23-10-21(32)25(11-26(23)45-29)44-15-17(2)38(31(41)42)18-4-5-22(33-12-18)30(40)37-7-6-19(39)14-37/h4-5,8-13,17,19,39H,6-7,14-15H2,1-3H3,(H,41,42)/t17?,19-/m1/s1
InChIKeyWCVBTFSUMPIQIY-WHCXFUJUSA-N
MW632.67 g/mol
LogP4.92
Rot. Bonds8

About 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid

1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid (PubChem CID 139508557) has the molecular formula C31H29FN6O6S and a molecular weight of 632.67 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Name1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid
PubChem CID139508557
Molecular FormulaC31H29FN6O6S
Molecular Weight632.67 g/mol
Exact Mass632.19
IUPAC Name1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid
SMILESCOc1cnc2c(-c3nc4cc(F)c(OCC(C)N(C(=O)O)c5ccc(C(=O)N6CC[C@@H](O)C6)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C31H29FN6O6S/c1-16-8-20(28-24(9-16)35-27(43-3)13-34-28)29-36-23-10-21(32)25(11-26(23)45-29)44-15-17(2)38(31(41)42)18-4-5-22(33-12-18)30(40)37-7-6-19(39)14-37/h4-5,8-13,17,19,39H,6-7,14-15H2,1-3H3,(H,41,42)/t17?,19-/m1/s1
InChIKeyWCVBTFSUMPIQIY-WHCXFUJUSA-N
XLogP4.92
TPSA151.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.67
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid with MolForge

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Related Compounds

[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid
CID 155057734
[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid
CID 155057773
[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamic acid
CID 155057670
1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid
CID 139508352
[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[6-[(3S)-3-hydroxypiperidine-1-carbonyl]-3-pyridinyl]carbamate
CID 139522374
[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamate
CID 139522955
[(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid
CID 155057727
methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate
CID 139508630
3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-4-hydroxypyrrolidine-1-carboxylic acid
CID 146500628
(2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 134180418
[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-(6-fluoro-3-pyridinyl)carbamate
CID 139522891
3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid
CID 139508372

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid?
The IUPAC name of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid (CID 139508557) is 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid.
What is the SMILES notation for 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid?
The canonical SMILES for 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid is COc1cnc2c(-c3nc4cc(F)c(OCC(C)N(C(=O)O)c5ccc(C(=O)N6CC[C@@H](O)C6)nc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid?
The InChIKey is WCVBTFSUMPIQIY-WHCXFUJUSA-N. The full InChI is InChI=1S/C31H29FN6O6S/c1-16-8-20(28-24(9-16)35-27(43-3)13-34-28)29-36-23-10-21(32)25(11-26(23)45-29)44-15-17(2)38(31(41)42)18-4-5-22(33-12-18)30(40)37-7-6-19(39)14-37/h4-5,8-13,17,19,39H,6-7,14-15H2,1-3H3,(H,41,42)/t17?,19-/m1/s1.
What are the key properties of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid?
1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid has a molecular weight of 632.67 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid is sourced from PubChem (CID 139508557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).