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

C23H22N6O2S — CID 10095108

IUPACN-[4-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(c5ccccc5)CC4)ncn3)cccc2s1
InChIInChI=1S/C23H22N6O2S/c1-16(30)26-23-27-22-18(8-5-9-19(22)32-23)31-21-14-20(24-15-25-21)29-12-10-28(11-13-29)17-6-3-2-4-7-17/h2-9,14-15H,10-13H2,1H3,(H,26,27,30)
InChIKeyQYUCXKIRDTVQCA-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.16
Rot. Bonds5

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

N-[4-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 10095108) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[4-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID10095108
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC NameN-[4-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(c5ccccc5)CC4)ncn3)cccc2s1
InChIInChI=1S/C23H22N6O2S/c1-16(30)26-23-27-22-18(8-5-9-19(22)32-23)31-21-14-20(24-15-25-21)29-12-10-28(11-13-29)17-6-3-2-4-7-17/h2-9,14-15H,10-13H2,1H3,(H,26,27,30)
InChIKeyQYUCXKIRDTVQCA-UHFFFAOYSA-N
XLogP4.16
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.16
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-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 10095108) is N-[4-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(N4CCN(c5ccccc5)CC4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is QYUCXKIRDTVQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-16(30)26-23-27-22-18(8-5-9-19(22)32-23)31-21-14-20(24-15-25-21)29-12-10-28(11-13-29)17-6-3-2-4-7-17/h2-9,14-15H,10-13H2,1H3,(H,26,27,30).
What are the key properties of N-[4-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 446.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 10095108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).