2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C23H27N3O3S2 — CID 110829287

IUPAC2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCc1cc(C)c2nc(NCC(=O)c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)sc2c1
InChIInChI=1S/C23H27N3O3S2/c1-15-7-9-26(10-8-15)31(28,29)19-6-4-5-18(13-19)20(27)14-24-23-25-22-17(3)11-16(2)12-21(22)30-23/h4-6,11-13,15H,7-10,14H2,1-3H3,(H,24,25)
InChIKeyLQGMGTBUMGHPPK-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.63
Rot. Bonds6

About 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829287) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110829287
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCc1cc(C)c2nc(NCC(=O)c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)sc2c1
InChIInChI=1S/C23H27N3O3S2/c1-15-7-9-26(10-8-15)31(28,29)19-6-4-5-18(13-19)20(27)14-24-23-25-22-17(3)11-16(2)12-21(22)30-23/h4-6,11-13,15H,7-10,14H2,1-3H3,(H,24,25)
InChIKeyLQGMGTBUMGHPPK-UHFFFAOYSA-N
XLogP4.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2382444
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828556
1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829236
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone
CID 110829148
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2093055
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829001
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829271
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829414
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110829140
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776
ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110829557
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829196

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829287) is 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is Cc1cc(C)c2nc(NCC(=O)c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)sc2c1.
What is the InChIKey of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is LQGMGTBUMGHPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-15-7-9-26(10-8-15)31(28,29)19-6-4-5-18(13-19)20(27)14-24-23-25-22-17(3)11-16(2)12-21(22)30-23/h4-6,11-13,15H,7-10,14H2,1-3H3,(H,24,25).
What are the key properties of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 457.62 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).