(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

C21H29N3O4S2 — CID 32642788

IUPAC(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
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)c(C)c1
InChIInChI=1S/C21H29N3O4S2/c1-14-11-15(2)19(16(3)12-14)30(27,28)23-9-7-22(8-10-23)20(26)17-13-29-21(4)6-5-18(25)24(17)21/h11-12,17H,5-10,13H2,1-4H3/t17-,21-/m0/s1
InChIKeyAEUWJBGJTWTAGZ-UWJYYQICSA-N
MW451.61 g/mol
LogP1.90
Rot. Bonds3

About (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

(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 (PubChem CID 32642788) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID32642788
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC Name(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
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)c(C)c1
InChIInChI=1S/C21H29N3O4S2/c1-14-11-15(2)19(16(3)12-14)30(27,28)23-9-7-22(8-10-23)20(26)17-13-29-21(4)6-5-18(25)24(17)21/h11-12,17H,5-10,13H2,1-4H3/t17-,21-/m0/s1
InChIKeyAEUWJBGJTWTAGZ-UWJYYQICSA-N
XLogP1.90
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 32645019
(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
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-[(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
(3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 94335737
7a-methyl-3-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 134063501
7a-methyl-3-(3-methylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 119577484
(3R,7aR)-N-(3,5-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097116
(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
(3R,7aR)-7a-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 31301530
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)c(C)c1.
What is the InChIKey of (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?
The InChIKey is AEUWJBGJTWTAGZ-UWJYYQICSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-14-11-15(2)19(16(3)12-14)30(27,28)23-9-7-22(8-10-23)20(26)17-13-29-21(4)6-5-18(25)24(17)21/h11-12,17H,5-10,13H2,1-4H3/t17-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.61 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 32642788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).