N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide

C22H25N3O3S2 — CID 24603331

IUPACN-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCc1ccc(N(C(=O)C2CCN(S(C)(=O)=O)CC2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-3-16-8-10-18(11-9-16)25(22-23-19-6-4-5-7-20(19)29-22)21(26)17-12-14-24(15-13-17)30(2,27)28/h4-11,17H,3,12-15H2,1-2H3
InChIKeyPMZJEEDNUNRZRN-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.20
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide

N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 24603331) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID24603331
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCc1ccc(N(C(=O)C2CCN(S(C)(=O)=O)CC2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-3-16-8-10-18(11-9-16)25(22-23-19-6-4-5-7-20(19)29-22)21(26)17-12-14-24(15-13-17)30(2,27)28/h4-11,17H,3,12-15H2,1-2H3
InChIKeyPMZJEEDNUNRZRN-UHFFFAOYSA-N
XLogP4.20
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-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 N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 24603331) is N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide is CCc1ccc(N(C(=O)C2CCN(S(C)(=O)=O)CC2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is PMZJEEDNUNRZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-3-16-8-10-18(11-9-16)25(22-23-19-6-4-5-7-20(19)29-22)21(26)17-12-14-24(15-13-17)30(2,27)28/h4-11,17H,3,12-15H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 24603331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).