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

C25H23F3N6O2S — CID 87732681

IUPACN-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCN[C@@H](C)C4)n3)cccc2s1
InChIInChI=1S/C25H23F3N6O2S/c1-14-13-34(11-10-29-14)23-31-18(16-6-8-17(9-7-16)25(26,27)28)12-21(32-23)36-19-4-3-5-20-22(19)33-24(37-20)30-15(2)35/h3-9,12,14,29H,10-11,13H2,1-2H3,(H,30,33,35)/t14-/m0/s1
InChIKeySYGKZJFOVJCJRZ-AWEZNQCLSA-N
MW528.56 g/mol
LogP5.32
Rot. Bonds5

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

N-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87732681) has the molecular formula C25H23F3N6O2S and a molecular weight of 528.56 g/mol. Its IUPAC name is N-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID87732681
Molecular FormulaC25H23F3N6O2S
Molecular Weight528.56 g/mol
Exact Mass528.16
IUPAC NameN-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCN[C@@H](C)C4)n3)cccc2s1
InChIInChI=1S/C25H23F3N6O2S/c1-14-13-34(11-10-29-14)23-31-18(16-6-8-17(9-7-16)25(26,27)28)12-21(32-23)36-19-4-3-5-20-22(19)33-24(37-20)30-15(2)35/h3-9,12,14,29H,10-11,13H2,1-2H3,(H,30,33,35)/t14-/m0/s1
InChIKeySYGKZJFOVJCJRZ-AWEZNQCLSA-N
XLogP5.32
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 87732681) is N-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCN[C@@H](C)C4)n3)cccc2s1.
What is the InChIKey of N-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is SYGKZJFOVJCJRZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23F3N6O2S/c1-14-13-34(11-10-29-14)23-31-18(16-6-8-17(9-7-16)25(26,27)28)12-21(32-23)36-19-4-3-5-20-22(19)33-24(37-20)30-15(2)35/h3-9,12,14,29H,10-11,13H2,1-2H3,(H,30,33,35)/t14-/m0/s1.
What are the key properties of N-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 528.56 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3S)-3-methylpiperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87732681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).