1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide

C22H25N3O3S2 — CID 25187404

IUPAC1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)CC1
InChIInChI=1S/C22H25N3O3S2/c1-3-30(27,28)25-12-10-16(11-13-25)21(26)23-18-7-5-17(6-8-18)22-24-19-9-4-15(2)14-20(19)29-22/h4-9,14,16H,3,10-13H2,1-2H3,(H,23,26)
InChIKeyCJSGBKCJBNPFME-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.27
Rot. Bonds5

About 1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide

1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide (PubChem CID 25187404) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
PubChem CID25187404
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)CC1
InChIInChI=1S/C22H25N3O3S2/c1-3-30(27,28)25-12-10-16(11-13-25)21(26)23-18-7-5-17(6-8-18)22-24-19-9-4-15(2)14-20(19)29-22/h4-9,14,16H,3,10-13H2,1-2H3,(H,23,26)
InChIKeyCJSGBKCJBNPFME-UHFFFAOYSA-N
XLogP4.27
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-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 1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide (CID 25187404) is 1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is CJSGBKCJBNPFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-3-30(27,28)25-12-10-16(11-13-25)21(26)23-18-7-5-17(6-8-18)22-24-19-9-4-15(2)14-20(19)29-22/h4-9,14,16H,3,10-13H2,1-2H3,(H,23,26).
What are the key properties of 1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 25187404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).