[(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

C31H31FN6O6S — CID 155057670

IUPAC[(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
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)N(C(=O)O)c5ccc(C(=O)NCC(C)(C)O)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C31H31FN6O6S/c1-16-8-19(27-23(9-16)36-26(43-5)13-34-27)29-37-22-10-20(32)24(11-25(22)45-29)44-14-17(2)38(30(40)41)18-6-7-21(33-12-18)28(39)35-15-31(3,4)42/h6-13,17,42H,14-15H2,1-5H3,(H,35,39)(H,40,41)/t17-/m1/s1
InChIKeyZFTRCUFQIKSHGC-QGZVFWFLSA-N
MW634.69 g/mol
LogP5.21
Rot. Bonds10

About [(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

[(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 (PubChem CID 155057670) has the molecular formula C31H31FN6O6S and a molecular weight of 634.69 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]-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[(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
PubChem CID155057670
Molecular FormulaC31H31FN6O6S
Molecular Weight634.69 g/mol
Exact Mass634.20
IUPAC Name[(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
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)N(C(=O)O)c5ccc(C(=O)NCC(C)(C)O)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C31H31FN6O6S/c1-16-8-19(27-23(9-16)36-26(43-5)13-34-27)29-37-22-10-20(32)24(11-25(22)45-29)44-14-17(2)38(30(40)41)18-6-7-21(33-12-18)28(39)35-15-31(3,4)42/h6-13,17,42H,14-15H2,1-5H3,(H,35,39)(H,40,41)/t17-/m1/s1
InChIKeyZFTRCUFQIKSHGC-QGZVFWFLSA-N
XLogP5.21
TPSA159.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 55.21
H-Bond Donors ≤ 53
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]-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamic acid with MolForge

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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]-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamic acid?
The IUPAC name of [(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) is [(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.
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]-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamic acid?
The canonical SMILES for [(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 is COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)N(C(=O)O)c5ccc(C(=O)NCC(C)(C)O)nc5)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]-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamic acid?
The InChIKey is ZFTRCUFQIKSHGC-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H31FN6O6S/c1-16-8-19(27-23(9-16)36-26(43-5)13-34-27)29-37-22-10-20(32)24(11-25(22)45-29)44-14-17(2)38(30(40)41)18-6-7-21(33-12-18)28(39)35-15-31(3,4)42/h6-13,17,42H,14-15H2,1-5H3,(H,35,39)(H,40,41)/t17-/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]-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamic acid?
[(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 has a molecular weight of 634.69 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 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]-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamic acid is sourced from PubChem (CID 155057670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).