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

C22H28N6O2S — CID 16748579

IUPACN-[4-[6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(CC(C)(C)C)CC4)ncn3)cccc2s1
InChIInChI=1S/C22H28N6O2S/c1-15(29)25-21-26-20-16(6-5-7-17(20)31-21)30-19-12-18(23-14-24-19)28-10-8-27(9-11-28)13-22(2,3)4/h5-7,12,14H,8-11,13H2,1-4H3,(H,25,26,29)
InChIKeyRRSWHVMRVMJCQB-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.01
Rot. Bonds5

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

N-[4-[6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 16748579) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[4-[6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID16748579
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC NameN-[4-[6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(CC(C)(C)C)CC4)ncn3)cccc2s1
InChIInChI=1S/C22H28N6O2S/c1-15(29)25-21-26-20-16(6-5-7-17(20)31-21)30-19-12-18(23-14-24-19)28-10-8-27(9-11-28)13-22(2,3)4/h5-7,12,14H,8-11,13H2,1-4H3,(H,25,26,29)
InChIKeyRRSWHVMRVMJCQB-UHFFFAOYSA-N
XLogP4.01
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.01
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-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 16748579) is N-[4-[6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(N4CCN(CC(C)(C)C)CC4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is RRSWHVMRVMJCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-15(29)25-21-26-20-16(6-5-7-17(20)31-21)30-19-12-18(23-14-24-19)28-10-8-27(9-11-28)13-22(2,3)4/h5-7,12,14H,8-11,13H2,1-4H3,(H,25,26,29).
What are the key properties of N-[4-[6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 440.57 g/mol, XLogP of 4.01, 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-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 16748579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).