ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate

C20H25N3O7S3 — CID 16934302

IUPACethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3S(C)(=O)=O)CC2)nc1C
InChIInChI=1S/C20H25N3O7S3/c1-4-30-19(25)17-13(2)21-20(31-17)22-18(24)14-9-11-23(12-10-14)33(28,29)16-8-6-5-7-15(16)32(3,26)27/h5-8,14H,4,9-12H2,1-3H3,(H,21,22,24)
InChIKeyNTILDLIRGZZWNM-UHFFFAOYSA-N
MW515.64 g/mol
LogP2.07
Rot. Bonds7

About ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 16934302) has the molecular formula C20H25N3O7S3 and a molecular weight of 515.64 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID16934302
Molecular FormulaC20H25N3O7S3
Molecular Weight515.64 g/mol
Exact Mass515.09
IUPAC Nameethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3S(C)(=O)=O)CC2)nc1C
InChIInChI=1S/C20H25N3O7S3/c1-4-30-19(25)17-13(2)21-20(31-17)22-18(24)14-9-11-23(12-10-14)33(28,29)16-8-6-5-7-15(16)32(3,26)27/h5-8,14H,4,9-12H2,1-3H3,(H,21,22,24)
InChIKeyNTILDLIRGZZWNM-UHFFFAOYSA-N
XLogP2.07
TPSA139.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934537
ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate
CID 16934324
N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828311
methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16828350
ethyl 2-(cyclohexanecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 868821
N-(6-methyl-2-pyridinyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935097
methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55414969
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828358
N-(2-methylphenyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935080
ethyl 2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 35760818
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16934254

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 16934302) is ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3S(C)(=O)=O)CC2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is NTILDLIRGZZWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7S3/c1-4-30-19(25)17-13(2)21-20(31-17)22-18(24)14-9-11-23(12-10-14)33(28,29)16-8-6-5-7-15(16)32(3,26)27/h5-8,14H,4,9-12H2,1-3H3,(H,21,22,24).
What are the key properties of ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 515.64 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16934302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).