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

C21H19N5O2S — CID 25182871

IUPACN-[6-[2-(3-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4ccncc4)n3)cc2s1
InChIInChI=1S/C21H19N5O2S/c1-14(27)24-21-26-18-5-4-16(13-19(18)29-21)17-8-11-23-20(25-17)28-12-2-3-15-6-9-22-10-7-15/h4-11,13H,2-3,12H2,1H3,(H,24,26,27)
InChIKeyVTERDVKFXDWFLS-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.12
Rot. Bonds7

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

N-[6-[2-(3-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 25182871) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[6-[2-(3-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(3-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID25182871
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-[6-[2-(3-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4ccncc4)n3)cc2s1
InChIInChI=1S/C21H19N5O2S/c1-14(27)24-21-26-18-5-4-16(13-19(18)29-21)17-8-11-23-20(25-17)28-12-2-3-15-6-9-22-10-7-15/h4-11,13H,2-3,12H2,1H3,(H,24,26,27)
InChIKeyVTERDVKFXDWFLS-UHFFFAOYSA-N
XLogP4.12
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(3-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 25182871) is N-[6-[2-(3-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(3-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(3-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4ccncc4)n3)cc2s1.
What is the InChIKey of N-[6-[2-(3-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is VTERDVKFXDWFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-14(27)24-21-26-18-5-4-16(13-19(18)29-21)17-8-11-23-20(25-17)28-12-2-3-15-6-9-22-10-7-15/h4-11,13H,2-3,12H2,1H3,(H,24,26,27).
What are the key properties of N-[6-[2-(3-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(3-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 405.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(3-pyridin-4-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 25182871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).