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

C26H28N6O2S — CID 16748583

IUPACN-[4-[6-[4-(1-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCCC(c1ccccc1)N1CCN(c2cc(Oc3cccc4sc(NC(C)=O)nc34)ncn2)CC1
InChIInChI=1S/C26H28N6O2S/c1-3-20(19-8-5-4-6-9-19)31-12-14-32(15-13-31)23-16-24(28-17-27-23)34-21-10-7-11-22-25(21)30-26(35-22)29-18(2)33/h4-11,16-17,20H,3,12-15H2,1-2H3,(H,29,30,33)
InChIKeyGEOKCXJSXMIFSZ-UHFFFAOYSA-N
MW488.62 g/mol
LogP5.11
Rot. Bonds7

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

N-[4-[6-[4-(1-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 16748583) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is N-[4-[6-[4-(1-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[4-(1-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID16748583
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC NameN-[4-[6-[4-(1-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCCC(c1ccccc1)N1CCN(c2cc(Oc3cccc4sc(NC(C)=O)nc34)ncn2)CC1
InChIInChI=1S/C26H28N6O2S/c1-3-20(19-8-5-4-6-9-19)31-12-14-32(15-13-31)23-16-24(28-17-27-23)34-21-10-7-11-22-25(21)30-26(35-22)29-18(2)33/h4-11,16-17,20H,3,12-15H2,1-2H3,(H,29,30,33)
InChIKeyGEOKCXJSXMIFSZ-UHFFFAOYSA-N
XLogP5.11
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.11
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-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[4-(1-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 16748583) is N-[4-[6-[4-(1-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[4-(1-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[4-(1-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CCC(c1ccccc1)N1CCN(c2cc(Oc3cccc4sc(NC(C)=O)nc34)ncn2)CC1.
What is the InChIKey of N-[4-[6-[4-(1-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is GEOKCXJSXMIFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-3-20(19-8-5-4-6-9-19)31-12-14-32(15-13-31)23-16-24(28-17-27-23)34-21-10-7-11-22-25(21)30-26(35-22)29-18(2)33/h4-11,16-17,20H,3,12-15H2,1-2H3,(H,29,30,33).
What are the key properties of N-[4-[6-[4-(1-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[4-(1-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 488.62 g/mol, XLogP of 5.11, 7 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-phenylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 16748583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).