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

C21H19N5O2S — CID 25182020

IUPACN-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4cccnc4)n3)cc2s1
InChIInChI=1S/C21H19N5O2S/c1-14(27)24-21-26-18-7-6-16(12-19(18)29-21)17-8-10-23-20(25-17)28-11-3-5-15-4-2-9-22-13-15/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,24,26,27)
InChIKeyAEHPIXXCBRCHDK-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.12
Rot. Bonds7

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

N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 25182020) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID25182020
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4cccnc4)n3)cc2s1
InChIInChI=1S/C21H19N5O2S/c1-14(27)24-21-26-18-7-6-16(12-19(18)29-21)17-8-10-23-20(25-17)28-11-3-5-15-4-2-9-22-13-15/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,24,26,27)
InChIKeyAEHPIXXCBRCHDK-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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Related Compounds

Cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpyridin-3-yl]carbamate
CID 134203923
N-{6-[2-(Methylsulfanyl)pyrimidin-4-Yl]-1,3-Benzothiazol-2-Yl}acetamide
CID 25183031
N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44481151
N-(6-(2-(Benzyloxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182022
N-(6-(2-(3-Phenylpropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182023
N-(6-(2-(3-Methoxypropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182024
N-(6-(2-(3-Morpholinopropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182142
N-(6-(2-(3-Fluorobenzyloxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182145
N-(6-(2-benzylpyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182146
N-(6-(2-(Pyridin-4-ylmethoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182282
N-(6-(2-(Benzylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182285
N-(6-(2-(Phenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182286

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 25182020) is N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4cccnc4)n3)cc2s1.
What is the InChIKey of N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is AEHPIXXCBRCHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-14(27)24-21-26-18-7-6-16(12-19(18)29-21)17-8-10-23-20(25-17)28-11-3-5-15-4-2-9-22-13-15/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,24,26,27).
What are the key properties of N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(3-pyridin-3-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-3-ylpropoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 25182020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).