N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

C22H25N3O5S3 — CID 16828556

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc(S(C)(=O)=O)c4)CC3)sc2c1
InChIInChI=1S/C22H25N3O5S3/c1-14-11-15(2)20-19(12-14)31-22(23-20)24-21(26)16-7-9-25(10-8-16)33(29,30)18-6-4-5-17(13-18)32(3,27)28/h4-6,11-13,16H,7-10H2,1-3H3,(H,23,24,26)
InChIKeySOCWWAMLEWCSQP-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.36
Rot. Bonds5

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16828556) has the molecular formula C22H25N3O5S3 and a molecular weight of 507.66 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID16828556
Molecular FormulaC22H25N3O5S3
Molecular Weight507.66 g/mol
Exact Mass507.10
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc(S(C)(=O)=O)c4)CC3)sc2c1
InChIInChI=1S/C22H25N3O5S3/c1-14-11-15(2)20-19(12-14)31-22(23-20)24-21(26)16-7-9-25(10-8-16)33(29,30)18-6-4-5-17(13-18)32(3,27)28/h4-6,11-13,16H,7-10H2,1-3H3,(H,23,24,26)
InChIKeySOCWWAMLEWCSQP-UHFFFAOYSA-N
XLogP3.36
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828220
1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 169242516
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2382444
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828561
ethyl 4-methyl-2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934537
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 75128814
1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16828552
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829287
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828461
1-(3-methylsulfonylphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-4-carboxamide
CID 16828579
N-(2-chlorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935229
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 92633613

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (CID 16828556) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is Cc1cc(C)c2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc(S(C)(=O)=O)c4)CC3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is SOCWWAMLEWCSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S3/c1-14-11-15(2)20-19(12-14)31-22(23-20)24-21(26)16-7-9-25(10-8-16)33(29,30)18-6-4-5-17(13-18)32(3,27)28/h4-6,11-13,16H,7-10H2,1-3H3,(H,23,24,26).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16828556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).