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

C25H26N6O2S — CID 16748582

IUPACN-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccccc5)CC4)ncn3)cccc2s1
InChIInChI=1S/C25H26N6O2S/c1-17(19-7-4-3-5-8-19)30-11-13-31(14-12-30)22-15-23(27-16-26-22)33-20-9-6-10-21-24(20)29-25(34-21)28-18(2)32/h3-10,15-17H,11-14H2,1-2H3,(H,28,29,32)
InChIKeyYAKTZLCCHRJSRU-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.72
Rot. Bonds6

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

N-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 16748582) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID16748582
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC NameN-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccccc5)CC4)ncn3)cccc2s1
InChIInChI=1S/C25H26N6O2S/c1-17(19-7-4-3-5-8-19)30-11-13-31(14-12-30)22-15-23(27-16-26-22)33-20-9-6-10-21-24(20)29-25(34-21)28-18(2)32/h3-10,15-17H,11-14H2,1-2H3,(H,28,29,32)
InChIKeyYAKTZLCCHRJSRU-UHFFFAOYSA-N
XLogP4.72
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 16748582) is N-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccccc5)CC4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is YAKTZLCCHRJSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-17(19-7-4-3-5-8-19)30-11-13-31(14-12-30)22-15-23(27-16-26-22)33-20-9-6-10-21-24(20)29-25(34-21)28-18(2)32/h3-10,15-17H,11-14H2,1-2H3,(H,28,29,32).
What are the key properties of N-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 474.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-(1-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 16748582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).