1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide

C23H27N3O3S — CID 3224277

IUPAC1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(c3nc4ccccc4s3)C2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-28-19-10-9-16(14-20(19)29-2)11-12-24-22(27)17-6-5-13-26(15-17)23-25-18-7-3-4-8-21(18)30-23/h3-4,7-10,14,17H,5-6,11-13,15H2,1-2H3,(H,24,27)
InChIKeyBENPXDBVPPILHU-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.89
Rot. Bonds7

About 1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide

1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 3224277) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID3224277
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(c3nc4ccccc4s3)C2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-28-19-10-9-16(14-20(19)29-2)11-12-24-22(27)17-6-5-13-26(15-17)23-25-18-7-3-4-8-21(18)30-23/h3-4,7-10,14,17H,5-6,11-13,15H2,1-2H3,(H,24,27)
InChIKeyBENPXDBVPPILHU-UHFFFAOYSA-N
XLogP3.89
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide (CID 3224277) is 1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide is COc1ccc(CCNC(=O)C2CCCN(c3nc4ccccc4s3)C2)cc1OC.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is BENPXDBVPPILHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-28-19-10-9-16(14-20(19)29-2)11-12-24-22(27)17-6-5-13-26(15-17)23-25-18-7-3-4-8-21(18)30-23/h3-4,7-10,14,17H,5-6,11-13,15H2,1-2H3,(H,24,27).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 3224277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).