[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

C30H26F3N5O6S — CID 134182325

IUPAC[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)C[C@H]5OC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2c1
InChIInChI=1S/C30H26F3N5O6S/c1-15-5-16-7-18(41-2)14-34-26(16)19(6-15)27-38-21-8-20(31)22(9-25(21)45-27)43-23-10-30(32,33)11-24(23)44-29(40)37-17-12-35-28(36-13-17)42-4-3-39/h5-9,12-14,23-24,39H,3-4,10-11H2,1-2H3,(H,37,40)/t23-,24+/m0/s1
InChIKeyQMPHQHXZWASYCA-BJKOFHAPSA-N
MW641.63 g/mol
LogP5.92
Rot. Bonds9

About [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (PubChem CID 134182325) has the molecular formula C30H26F3N5O6S and a molecular weight of 641.63 g/mol. Its IUPAC name is [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Name[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
PubChem CID134182325
Molecular FormulaC30H26F3N5O6S
Molecular Weight641.63 g/mol
Exact Mass641.16
IUPAC Name[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)C[C@H]5OC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2c1
InChIInChI=1S/C30H26F3N5O6S/c1-15-5-16-7-18(41-2)14-34-26(16)19(6-15)27-38-21-8-20(31)22(9-25(21)45-27)43-23-10-30(32,33)11-24(23)44-29(40)37-17-12-35-28(36-13-17)42-4-3-39/h5-9,12-14,23-24,39H,3-4,10-11H2,1-2H3,(H,37,40)/t23-,24+/m0/s1
InChIKeyQMPHQHXZWASYCA-BJKOFHAPSA-N
XLogP5.92
TPSA137.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.63
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]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)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The IUPAC name of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (CID 134182325) is [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.
What is the SMILES notation for [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The canonical SMILES for [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)C[C@H]5OC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2c1.
What is the InChIKey of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The InChIKey is QMPHQHXZWASYCA-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H26F3N5O6S/c1-15-5-16-7-18(41-2)14-34-26(16)19(6-15)27-38-21-8-20(31)22(9-25(21)45-27)43-23-10-30(32,33)11-24(23)44-29(40)37-17-12-35-28(36-13-17)42-4-3-39/h5-9,12-14,23-24,39H,3-4,10-11H2,1-2H3,(H,37,40)/t23-,24+/m0/s1.
What are the key properties of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate has a molecular weight of 641.63 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 134182325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).