2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide

C23H21N3O3S — CID 45267313

IUPAC2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
SMILESNCCCOc1ccccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIInChI=1S/C23H21N3O3S/c24-13-6-14-28-20-10-5-4-9-18(20)22(27)26-23-25-19-12-11-17(15-21(19)30-23)29-16-7-2-1-3-8-16/h1-5,7-12,15H,6,13-14,24H2,(H,25,26,27)
InChIKeyGYBCZPSNDNTEHI-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.07
Rot. Bonds8

About 2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide

2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 45267313) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID45267313
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
SMILESNCCCOc1ccccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIInChI=1S/C23H21N3O3S/c24-13-6-14-28-20-10-5-4-9-18(20)22(27)26-23-25-19-12-11-17(15-21(19)30-23)29-16-7-2-1-3-8-16/h1-5,7-12,15H,6,13-14,24H2,(H,25,26,27)
InChIKeyGYBCZPSNDNTEHI-UHFFFAOYSA-N
XLogP5.07
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 45272466
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 3536818
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 1346004
2-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 18854016
2-(2-fluorophenoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide
CID 7948442
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4063508
N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 2090733
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143
3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 7948379
2-oxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-quinoline-4-carboxamide
CID 7872514
4-acetamido-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 8749066
N-(6-phenoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7948419

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide (CID 45267313) is 2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide is NCCCOc1ccccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1.
What is the InChIKey of 2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is GYBCZPSNDNTEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c24-13-6-14-28-20-10-5-4-9-18(20)22(27)26-23-25-19-12-11-17(15-21(19)30-23)29-16-7-2-1-3-8-16/h1-5,7-12,15H,6,13-14,24H2,(H,25,26,27).
What are the key properties of 2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 419.51 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 45267313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).