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

C30H28N6O2S — CID 16748692

IUPACN-[4-[6-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncn3)cccc2s1
InChIInChI=1S/C30H28N6O2S/c1-21(37)33-30-34-28-24(13-8-14-25(28)39-30)38-27-19-26(31-20-32-27)35-15-17-36(18-16-35)29(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19-20,29H,15-18H2,1H3,(H,33,34,37)
InChIKeyCQFSJGBTAKTFEK-UHFFFAOYSA-N
MW536.66 g/mol
LogP5.75
Rot. Bonds7

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

N-[4-[6-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 16748692) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[4-[6-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID16748692
Molecular FormulaC30H28N6O2S
Molecular Weight536.66 g/mol
Exact Mass536.20
IUPAC NameN-[4-[6-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncn3)cccc2s1
InChIInChI=1S/C30H28N6O2S/c1-21(37)33-30-34-28-24(13-8-14-25(28)39-30)38-27-19-26(31-20-32-27)35-15-17-36(18-16-35)29(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19-20,29H,15-18H2,1H3,(H,33,34,37)
InChIKeyCQFSJGBTAKTFEK-UHFFFAOYSA-N
XLogP5.75
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 55.75
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-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 16748692) is N-[4-[6-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is CQFSJGBTAKTFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2S/c1-21(37)33-30-34-28-24(13-8-14-25(28)39-30)38-27-19-26(31-20-32-27)35-15-17-36(18-16-35)29(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19-20,29H,15-18H2,1H3,(H,33,34,37).
What are the key properties of N-[4-[6-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-(4-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 536.66 g/mol, XLogP of 5.75, 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-benzhydrylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 16748692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).