N-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C20H19F3N4O2S — CID 16748465

IUPACN-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(C4CCC(C(F)(F)F)CC4)ncn3)cccc2s1
InChIInChI=1S/C20H19F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-4,9-10,12-13H,5-8H2,1H3,(H,26,27,28)
InChIKeyKVKXOTNGUNPYBX-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.67
Rot. Bonds4

About N-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 16748465) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is N-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID16748465
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC NameN-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(C4CCC(C(F)(F)F)CC4)ncn3)cccc2s1
InChIInChI=1S/C20H19F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-4,9-10,12-13H,5-8H2,1H3,(H,26,27,28)
InChIKeyKVKXOTNGUNPYBX-UHFFFAOYSA-N
XLogP5.67
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Amg-517
CID 16007367
Amg-628
CID 11329359
4-[6-(4-Trifluoromethyl-phenyl)-pyrimidin-4-yloxy]-benzothiazol-2-ylamine
CID 10091650
n-(4-{[6-(4-Phenylpiperazin-1-yl)pyrimidin-4-yl]oxy}-1,3-benzothiazol-2-yl)acetamide
CID 10095108
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-Trifluoromethyl-cyclohex-1-enyl)-pyrimidin-4-yloxy]-benzothiazol-2-yl}-acetamide
CID 16748464

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 16748465) is N-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(C4CCC(C(F)(F)F)CC4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is KVKXOTNGUNPYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-4,9-10,12-13H,5-8H2,1H3,(H,26,27,28).
What are the key properties of N-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 436.46 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 16748465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).