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

C29H23FN6O4S — CID 139548334

IUPAC[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(5-cyano-3-pyridinyl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCC[C@H]5OC(=O)Nc5cncc(C#N)c5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C29H23FN6O4S/c1-15-6-18(27-21(7-15)35-26(38-2)14-33-27)28-36-20-9-19(30)24(10-25(20)41-28)39-22-4-3-5-23(22)40-29(37)34-17-8-16(11-31)12-32-13-17/h6-10,12-14,22-23H,3-5H2,1-2H3,(H,34,37)/t22-,23+/m0/s1
InChIKeyHVXZPZCLNHCXJR-XZOQPEGZSA-N
MW570.61 g/mol
LogP6.18
Rot. Bonds6

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

[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(5-cyano-3-pyridinyl)carbamate (PubChem CID 139548334) has the molecular formula C29H23FN6O4S and a molecular weight of 570.61 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-(5-cyano-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-(5-cyano-3-pyridinyl)carbamate
PubChem CID139548334
Molecular FormulaC29H23FN6O4S
Molecular Weight570.61 g/mol
Exact Mass570.15
IUPAC Name[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(5-cyano-3-pyridinyl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCC[C@H]5OC(=O)Nc5cncc(C#N)c5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C29H23FN6O4S/c1-15-6-18(27-21(7-15)35-26(38-2)14-33-27)28-36-20-9-19(30)24(10-25(20)41-28)39-22-4-3-5-23(22)40-29(37)34-17-8-16(11-31)12-32-13-17/h6-10,12-14,22-23H,3-5H2,1-2H3,(H,34,37)/t22-,23+/m0/s1
InChIKeyHVXZPZCLNHCXJR-XZOQPEGZSA-N
XLogP6.18
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 56.18
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-(5-cyano-3-pyridinyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(5-cyano-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-(5-cyano-3-pyridinyl)carbamate (CID 139548334) is [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(5-cyano-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-(5-cyano-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-(5-cyano-3-pyridinyl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCC[C@H]5OC(=O)Nc5cncc(C#N)c5)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-(5-cyano-3-pyridinyl)carbamate?
The InChIKey is HVXZPZCLNHCXJR-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H23FN6O4S/c1-15-6-18(27-21(7-15)35-26(38-2)14-33-27)28-36-20-9-19(30)24(10-25(20)41-28)39-22-4-3-5-23(22)40-29(37)34-17-8-16(11-31)12-32-13-17/h6-10,12-14,22-23H,3-5H2,1-2H3,(H,34,37)/t22-,23+/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-(5-cyano-3-pyridinyl)carbamate?
[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(5-cyano-3-pyridinyl)carbamate has a molecular weight of 570.61 g/mol, XLogP of 6.18, 6 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-(5-cyano-3-pyridinyl)carbamate is sourced from PubChem (CID 139548334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).