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

C24H24N6O2S — CID 11754004

IUPACN-[4-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(Cc5ccccc5)CC4)ncn3)cccc2s1
InChIInChI=1S/C24H24N6O2S/c1-17(31)27-24-28-23-19(8-5-9-20(23)33-24)32-22-14-21(25-16-26-22)30-12-10-29(11-13-30)15-18-6-3-2-4-7-18/h2-9,14,16H,10-13,15H2,1H3,(H,27,28,31)
InChIKeyFNDZZTHNIWOHSS-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.16
Rot. Bonds6

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

N-[4-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 11754004) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[4-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID11754004
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC NameN-[4-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(Cc5ccccc5)CC4)ncn3)cccc2s1
InChIInChI=1S/C24H24N6O2S/c1-17(31)27-24-28-23-19(8-5-9-20(23)33-24)32-22-14-21(25-16-26-22)30-12-10-29(11-13-30)15-18-6-3-2-4-7-18/h2-9,14,16H,10-13,15H2,1H3,(H,27,28,31)
InChIKeyFNDZZTHNIWOHSS-UHFFFAOYSA-N
XLogP4.16
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
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-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 11754004) is N-[4-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(N4CCN(Cc5ccccc5)CC4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is FNDZZTHNIWOHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-17(31)27-24-28-23-19(8-5-9-20(23)33-24)32-22-14-21(25-16-26-22)30-12-10-29(11-13-30)15-18-6-3-2-4-7-18/h2-9,14,16H,10-13,15H2,1H3,(H,27,28,31).
What are the key properties of N-[4-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 460.56 g/mol, XLogP of 4.16, 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-benzylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 11754004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).