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

C26H28N6O2S — CID 16748693

IUPACN-[4-[6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)(C)c5ccccc5)CC4)ncn3)cccc2s1
InChIInChI=1S/C26H28N6O2S/c1-18(33)29-25-30-24-20(10-7-11-21(24)35-25)34-23-16-22(27-17-28-23)31-12-14-32(15-13-31)26(2,3)19-8-5-4-6-9-19/h4-11,16-17H,12-15H2,1-3H3,(H,29,30,33)
InChIKeyKBQSSPLGZPUGGF-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.89
Rot. Bonds6

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

N-[4-[6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 16748693) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is N-[4-[6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID16748693
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC NameN-[4-[6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)(C)c5ccccc5)CC4)ncn3)cccc2s1
InChIInChI=1S/C26H28N6O2S/c1-18(33)29-25-30-24-20(10-7-11-21(24)35-25)34-23-16-22(27-17-28-23)31-12-14-32(15-13-31)26(2,3)19-8-5-4-6-9-19/h4-11,16-17H,12-15H2,1-3H3,(H,29,30,33)
InChIKeyKBQSSPLGZPUGGF-UHFFFAOYSA-N
XLogP4.89
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.89
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-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 16748693) is N-[4-[6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)(C)c5ccccc5)CC4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is KBQSSPLGZPUGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-18(33)29-25-30-24-20(10-7-11-21(24)35-25)34-23-16-22(27-17-28-23)31-12-14-32(15-13-31)26(2,3)19-8-5-4-6-9-19/h4-11,16-17H,12-15H2,1-3H3,(H,29,30,33).
What are the key properties of N-[4-[6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 488.62 g/mol, XLogP of 4.89, 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-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 16748693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).