(3R,7aR)-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

C20H25N3O6S2 — CID 25499504

IUPAC(3R,7aR)-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
SMILESC[C@@]12CCC(=O)N1[C@H](C(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC1)CS2
InChIInChI=1S/C20H25N3O6S2/c1-20-5-4-18(24)23(20)15(13-30-20)19(25)21-6-8-22(9-7-21)31(26,27)14-2-3-16-17(12-14)29-11-10-28-16/h2-3,12,15H,4-11,13H2,1H3/t15-,20+/m0/s1
InChIKeyVDTFJAYRILYTKP-MGPUTAFESA-N
MW467.57 g/mol
LogP0.74
Rot. Bonds3

About (3R,7aR)-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

(3R,7aR)-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 (PubChem CID 25499504) has the molecular formula C20H25N3O6S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is (3R,7aR)-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.

Molecular Properties

Compound Name(3R,7aR)-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
PubChem CID25499504
Molecular FormulaC20H25N3O6S2
Molecular Weight467.57 g/mol
Exact Mass467.12
IUPAC Name(3R,7aR)-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
SMILESC[C@@]12CCC(=O)N1[C@H](C(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC1)CS2
InChIInChI=1S/C20H25N3O6S2/c1-20-5-4-18(24)23(20)15(13-30-20)19(25)21-6-8-22(9-7-21)31(26,27)14-2-3-16-17(12-14)29-11-10-28-16/h2-3,12,15H,4-11,13H2,1H3/t15-,20+/m0/s1
InChIKeyVDTFJAYRILYTKP-MGPUTAFESA-N
XLogP0.74
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,7aR)-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 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

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
(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
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
(3R,7aS)-7a-methyl-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 32642788
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
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43010061
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822386
1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid
CID 43170442
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 42930226

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-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?
The IUPAC name of (3R,7aR)-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 25499504) is (3R,7aR)-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.
What is the SMILES notation for (3R,7aR)-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?
The canonical SMILES for (3R,7aR)-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 is C[C@@]12CCC(=O)N1[C@H](C(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC1)CS2.
What is the InChIKey of (3R,7aR)-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?
The InChIKey is VDTFJAYRILYTKP-MGPUTAFESA-N. The full InChI is InChI=1S/C20H25N3O6S2/c1-20-5-4-18(24)23(20)15(13-30-20)19(25)21-6-8-22(9-7-21)31(26,27)14-2-3-16-17(12-14)29-11-10-28-16/h2-3,12,15H,4-11,13H2,1H3/t15-,20+/m0/s1.
What are the key properties of (3R,7aR)-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?
(3R,7aR)-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 has a molecular weight of 467.57 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-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 is sourced from PubChem (CID 25499504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).