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

C26H28N6O3S — CID 11179647

IUPACN-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(C(C)N2CCN(c3cc(Oc4cccc5sc(NC(C)=O)nc45)ncn3)CC2)cc1
InChIInChI=1S/C26H28N6O3S/c1-17(19-7-9-20(34-3)10-8-19)31-11-13-32(14-12-31)23-15-24(28-16-27-23)35-21-5-4-6-22-25(21)30-26(36-22)29-18(2)33/h4-10,15-17H,11-14H2,1-3H3,(H,29,30,33)
InChIKeyNKQOQQQBQOCRAL-UHFFFAOYSA-N
MW504.62 g/mol
LogP4.73
Rot. Bonds7

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

N-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 11179647) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID11179647
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC NameN-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(C(C)N2CCN(c3cc(Oc4cccc5sc(NC(C)=O)nc45)ncn3)CC2)cc1
InChIInChI=1S/C26H28N6O3S/c1-17(19-7-9-20(34-3)10-8-19)31-11-13-32(14-12-31)23-15-24(28-16-27-23)35-21-5-4-6-22-25(21)30-26(36-22)29-18(2)33/h4-10,15-17H,11-14H2,1-3H3,(H,29,30,33)
InChIKeyNKQOQQQBQOCRAL-UHFFFAOYSA-N
XLogP4.73
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 11179647) is N-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is COc1ccc(C(C)N2CCN(c3cc(Oc4cccc5sc(NC(C)=O)nc45)ncn3)CC2)cc1.
What is the InChIKey of N-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is NKQOQQQBQOCRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-17(19-7-9-20(34-3)10-8-19)31-11-13-32(14-12-31)23-15-24(28-16-27-23)35-21-5-4-6-22-25(21)30-26(36-22)29-18(2)33/h4-10,15-17H,11-14H2,1-3H3,(H,29,30,33).
What are the key properties of N-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 504.62 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 11179647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).