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

C22H20N4O2S — CID 25182023

IUPACN-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4ccccc4)n3)cc2s1
InChIInChI=1S/C22H20N4O2S/c1-15(27)24-22-26-19-10-9-17(14-20(19)29-22)18-11-12-23-21(25-18)28-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,24,26,27)
InChIKeyPYLJLCUVXBPXSK-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.72
Rot. Bonds7

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

N-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 25182023) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID25182023
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4ccccc4)n3)cc2s1
InChIInChI=1S/C22H20N4O2S/c1-15(27)24-22-26-19-10-9-17(14-20(19)29-22)18-11-12-23-21(25-18)28-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,24,26,27)
InChIKeyPYLJLCUVXBPXSK-UHFFFAOYSA-N
XLogP4.72
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 25182023) is N-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4ccccc4)n3)cc2s1.
What is the InChIKey of N-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is PYLJLCUVXBPXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15(27)24-22-26-19-10-9-17(14-20(19)29-22)18-11-12-23-21(25-18)28-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,24,26,27).
What are the key properties of N-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 404.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(3-phenylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 25182023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).