butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate

C24H27N3O3S — CID 90609345

IUPACbutyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H27N3O3S/c1-2-3-16-30-23(29)18-8-10-19(11-9-18)25-22(28)17-12-14-27(15-13-17)24-26-20-6-4-5-7-21(20)31-24/h4-11,17H,2-3,12-16H2,1H3,(H,25,28)
InChIKeyNQVQBLDNYBDMHK-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.11
Rot. Bonds7

About butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate

butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 90609345) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID90609345
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Namebutyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H27N3O3S/c1-2-3-16-30-23(29)18-8-10-19(11-9-18)25-22(28)17-12-14-27(15-13-17)24-26-20-6-4-5-7-21(20)31-24/h4-11,17H,2-3,12-16H2,1H3,(H,25,28)
InChIKeyNQVQBLDNYBDMHK-UHFFFAOYSA-N
XLogP5.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 43815632
1-(1,3-benzothiazol-2-yl)-N-(4-methylphenyl)piperidine-4-carboxamide
CID 90609323
butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate
CID 121128218
1-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 90609326
1-(1,3-benzothiazol-2-yl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 34043894
1-(1,3-benzothiazol-2-yl)-N-(4-cyanophenyl)piperidine-4-carboxamide
CID 90609420
methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate
CID 90610013
methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
CID 90609797
N-(4-acetylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 20883697
butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate
CID 45372259
butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 31776506
butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate
CID 78823510

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate (CID 90609345) is butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is NQVQBLDNYBDMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-2-3-16-30-23(29)18-8-10-19(11-9-18)25-22(28)17-12-14-27(15-13-17)24-26-20-6-4-5-7-21(20)31-24/h4-11,17H,2-3,12-16H2,1H3,(H,25,28).
What are the key properties of butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate?
butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 437.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 90609345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).