ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate

C21H27N3O6S2 — CID 32686844

IUPACethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1
InChIInChI=1S/C21H27N3O6S2/c1-3-30-20(27)15-4-6-16(7-5-15)32(28,29)23-12-10-22(11-13-23)19(26)17-14-31-21(2)9-8-18(25)24(17)21/h4-7,17H,3,8-14H2,1-2H3/t17-,21-/m0/s1
InChIKeyBKROVYGWSRNGEM-UWJYYQICSA-N
MW481.60 g/mol
LogP1.15
Rot. Bonds5

About ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 32686844) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID32686844
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Nameethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1
InChIInChI=1S/C21H27N3O6S2/c1-3-30-20(27)15-4-6-16(7-5-15)32(28,29)23-12-10-22(11-13-23)19(26)17-14-31-21(2)9-8-18(25)24(17)21/h4-7,17H,3,8-14H2,1-2H3/t17-,21-/m0/s1
InChIKeyBKROVYGWSRNGEM-UWJYYQICSA-N
XLogP1.15
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

(3R,7aR)-3-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 30825500
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 42908179
ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate
CID 30847737
ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate
CID 8749511
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[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
(3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 31302465
ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
CID 4799114
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
(3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 124834381
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
7a-methyl-3-(3-methylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 119577484

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate (CID 32686844) is ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is BKROVYGWSRNGEM-UWJYYQICSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-3-30-20(27)15-4-6-16(7-5-15)32(28,29)23-12-10-22(11-13-23)19(26)17-14-31-21(2)9-8-18(25)24(17)21/h4-7,17H,3,8-14H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 481.60 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 32686844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).