N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C60H68F2N14O6S2 — CID 159668100

IUPACN-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN([C@H](C)c5ccc(F)cc5)CC4)nc(NC[C@@H]4CCCO4)n3)cccc2s1.CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@H](C)c5ccc(F)cc5)CC4)nc(NC[C@H]4CCCO4)n3)cccc2s1
InChIInChI=1S/2C30H34FN7O3S/c2*1-19(21-8-10-22(31)11-9-21)37-12-14-38(15-13-37)26-17-27(35-29(34-26)32-18-23-5-4-16-40-23)41-24-6-3-7-25-28(24)36-30(42-25)33-20(2)39/h2*3,6-11,17,19,23H,4-5,12-16,18H2,1-2H3,(H,32,34,35)(H,33,36,39)/t19-,23+;19-,23-/m11/s1
InChIKeyMTRCDMYQOFMONC-ALSBJNIHSA-N
MW1183.43 g/mol
LogP10.90
Rot. Bonds18

About N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 159668100) has the molecular formula C60H68F2N14O6S2 and a molecular weight of 1183.43 g/mol. Its IUPAC name is N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID159668100
Molecular FormulaC60H68F2N14O6S2
Molecular Weight1183.43 g/mol
Exact Mass1182.49
IUPAC NameN-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN([C@H](C)c5ccc(F)cc5)CC4)nc(NC[C@@H]4CCCO4)n3)cccc2s1.CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@H](C)c5ccc(F)cc5)CC4)nc(NC[C@H]4CCCO4)n3)cccc2s1
InChIInChI=1S/2C30H34FN7O3S/c2*1-19(21-8-10-22(31)11-9-21)37-12-14-38(15-13-37)26-17-27(35-29(34-26)32-18-23-5-4-16-40-23)41-24-6-3-7-25-28(24)36-30(42-25)33-20(2)39/h2*3,6-11,17,19,23H,4-5,12-16,18H2,1-2H3,(H,32,34,35)(H,33,36,39)/t19-,23+;19-,23-/m11/s1
InChIKeyMTRCDMYQOFMONC-ALSBJNIHSA-N
XLogP10.90
TPSA209.48 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.43
LogP ≤ 510.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide with MolForge

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Related Compounds

Amg-628
CID 11329359
N-{4-[(6-{4-[(1S)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl}pyrimidin-4-yl)oxy]-1,3-benzothiazol-2-yl}acetamide
CID 11179647
N-{4-[(6-{4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl}pyrimidin-4-yl)oxy]-1,3-benzothiazol-2-yl}acetamide
CID 11202687
Acetamide, N-(4-((6-(4-((1S)-1-(4-fluorophenyl)ethyl)-1-piperazinyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-
CID 11317868
Acetamide, N-(4-((6-(4-((1R)-1-(4-fluorophenyl)ethyl)-1-piperazinyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-
CID 11352366
N-{4-[(6-{4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl}pyrimidin-4-yl)oxy]-1,3-benzothiazol-2-yl}acetamide
CID 11353246
N-{4-[(6-{4-[(1S)-1-(2-fluorophenyl)ethyl]piperazin-1-yl}pyrimidin-4-yl)oxy]-1,3-benzothiazol-2-yl}acetamide
CID 11477418
n-(4-{[6-(4-Benzylpiperazin-1-yl)pyrimidin-4-yl]oxy}-1,3-benzothiazol-2-yl)acetamide
CID 11754004
N-{4-[(6-{4-[(1S)-1-phenylethyl]piperazin-1-yl}pyrimidin-4-yl)oxy]-1,3-benzothiazol-2-yl}acetamide
CID 16748582
N-{4-[(6-{4-[(1S)-1-phenylpropyl]piperazin-1-yl}pyrimidin-4-yl)oxy]-1,3-benzothiazol-2-yl}acetamide
CID 16748583
N-[4-({6-[4-(diphenylmethyl)piperazin-1-yl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide
CID 16748692
N-[4-({6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide
CID 16748693

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 159668100) is N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@H](C)c5ccc(F)cc5)CC4)nc(NC[C@@H]4CCCO4)n3)cccc2s1.CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@H](C)c5ccc(F)cc5)CC4)nc(NC[C@H]4CCCO4)n3)cccc2s1.
What is the InChIKey of N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is MTRCDMYQOFMONC-ALSBJNIHSA-N. The full InChI is InChI=1S/2C30H34FN7O3S/c2*1-19(21-8-10-22(31)11-9-21)37-12-14-38(15-13-37)26-17-27(35-29(34-26)32-18-23-5-4-16-40-23)41-24-6-3-7-25-28(24)36-30(42-25)33-20(2)39/h2*3,6-11,17,19,23H,4-5,12-16,18H2,1-2H3,(H,32,34,35)(H,33,36,39)/t19-,23+;19-,23-/m11/s1.
What are the key properties of N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 1183.43 g/mol, XLogP of 10.90, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 159668100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).