4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide

C24H25N5O2S — CID 123604657

IUPAC4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide
SMILESNc1ncc(-c2ccc(CCCOCCCC(=O)Nc3nc4ccccc4s3)cc2)cn1
InChIInChI=1S/C24H25N5O2S/c25-23-26-15-19(16-27-23)18-11-9-17(10-12-18)5-3-13-31-14-4-8-22(30)29-24-28-20-6-1-2-7-21(20)32-24/h1-2,6-7,9-12,15-16H,3-5,8,13-14H2,(H2,25,26,27)(H,28,29,30)
InChIKeyCLZJQLGWXZTJRV-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.70
Rot. Bonds10

About 4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide

4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide (PubChem CID 123604657) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide
PubChem CID123604657
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide
SMILESNc1ncc(-c2ccc(CCCOCCCC(=O)Nc3nc4ccccc4s3)cc2)cn1
InChIInChI=1S/C24H25N5O2S/c25-23-26-15-19(16-27-23)18-11-9-17(10-12-18)5-3-13-31-14-4-8-22(30)29-24-28-20-6-1-2-7-21(20)32-24/h1-2,6-7,9-12,15-16H,3-5,8,13-14H2,(H2,25,26,27)(H,28,29,30)
InChIKeyCLZJQLGWXZTJRV-UHFFFAOYSA-N
XLogP4.70
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
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 4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide (CID 123604657) is 4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide is Nc1ncc(-c2ccc(CCCOCCCC(=O)Nc3nc4ccccc4s3)cc2)cn1.
What is the InChIKey of 4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide?
The InChIKey is CLZJQLGWXZTJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c25-23-26-15-19(16-27-23)18-11-9-17(10-12-18)5-3-13-31-14-4-8-22(30)29-24-28-20-6-1-2-7-21(20)32-24/h1-2,6-7,9-12,15-16H,3-5,8,13-14H2,(H2,25,26,27)(H,28,29,30).
What are the key properties of 4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide?
4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide has a molecular weight of 447.56 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-aminopyrimidin-5-yl)phenyl]propoxy]-N-(1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 123604657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).