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

C20H24N6O2S — CID 16748469

IUPACN-[4-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)C)CC4)ncn3)cccc2s1
InChIInChI=1S/C20H24N6O2S/c1-13(2)25-7-9-26(10-8-25)17-11-18(22-12-21-17)28-15-5-4-6-16-19(15)24-20(29-16)23-14(3)27/h4-6,11-13H,7-10H2,1-3H3,(H,23,24,27)
InChIKeyYTCGMVBBPLRWSC-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.37
Rot. Bonds5

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

N-[4-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 16748469) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[4-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID16748469
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC NameN-[4-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)C)CC4)ncn3)cccc2s1
InChIInChI=1S/C20H24N6O2S/c1-13(2)25-7-9-26(10-8-25)17-11-18(22-12-21-17)28-15-5-4-6-16-19(15)24-20(29-16)23-14(3)27/h4-6,11-13H,7-10H2,1-3H3,(H,23,24,27)
InChIKeyYTCGMVBBPLRWSC-UHFFFAOYSA-N
XLogP3.37
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.37
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-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 16748469) is N-[4-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)C)CC4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is YTCGMVBBPLRWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-13(2)25-7-9-26(10-8-25)17-11-18(22-12-21-17)28-15-5-4-6-16-19(15)24-20(29-16)23-14(3)27/h4-6,11-13H,7-10H2,1-3H3,(H,23,24,27).
What are the key properties of N-[4-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 3.37, 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-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 16748469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).