[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C22H29N3O6S2 — CID 40943501

IUPAC[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12
InChIInChI=1S/C22H29N3O6S2/c1-15-6-7-16(33(29,30)24-10-4-3-5-11-24)12-17(15)23-19(26)13-31-21(28)18-14-32-22(2)9-8-20(27)25(18)22/h6-7,12,18H,3-5,8-11,13-14H2,1-2H3,(H,23,26)/t18-,22+/m0/s1
InChIKeyXIDXUUOWHNOMQK-PGRDOPGGSA-N
MW495.62 g/mol
LogP2.11
Rot. Bonds6

About [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 40943501) has the molecular formula C22H29N3O6S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID40943501
Molecular FormulaC22H29N3O6S2
Molecular Weight495.62 g/mol
Exact Mass495.15
IUPAC Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12
InChIInChI=1S/C22H29N3O6S2/c1-15-6-7-16(33(29,30)24-10-4-3-5-11-24)12-17(15)23-19(26)13-31-21(28)18-14-32-22(2)9-8-20(27)25(18)22/h6-7,12,18H,3-5,8-11,13-14H2,1-2H3,(H,23,26)/t18-,22+/m0/s1
InChIKeyXIDXUUOWHNOMQK-PGRDOPGGSA-N
XLogP2.11
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 40786629
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 41117906
7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55329531
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822411
7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24981802
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 55640887
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823122
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822315
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932181
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581181
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823502
[2-(4-methoxyanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823179

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 40943501) is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12.
What is the InChIKey of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is XIDXUUOWHNOMQK-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H29N3O6S2/c1-15-6-7-16(33(29,30)24-10-4-3-5-11-24)12-17(15)23-19(26)13-31-21(28)18-14-32-22(2)9-8-20(27)25(18)22/h6-7,12,18H,3-5,8-11,13-14H2,1-2H3,(H,23,26)/t18-,22+/m0/s1.
What are the key properties of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 40943501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).