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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
trans-4-{[4-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-6-(phenylmethyl)-2-pyrimidinyl]amino}cyclohexanol
CID 73348034
CID 73352604
CID 73352604
(1s,2s)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]cyclopropanecarboxamide
CID 71777716
N-(6-(2-(3-(pyridin-3-yl)propoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182020
N-(6-(2-(Benzyloxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182022
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

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).