3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C20H27N3O3S — CID 25163227

IUPAC3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCCOc1ccccc1N1CCN(C(=O)C2CSC3(C)CCC(=O)N23)CC1
InChIInChI=1S/C20H27N3O3S/c1-3-26-17-7-5-4-6-15(17)21-10-12-22(13-11-21)19(25)16-14-27-20(2)9-8-18(24)23(16)20/h4-7,16H,3,8-14H2,1-2H3
InChIKeyMPLLCMFLPSKNPA-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.19
Rot. Bonds4

About 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 25163227) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID25163227
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCCOc1ccccc1N1CCN(C(=O)C2CSC3(C)CCC(=O)N23)CC1
InChIInChI=1S/C20H27N3O3S/c1-3-26-17-7-5-4-6-15(17)21-10-12-22(13-11-21)19(25)16-14-27-20(2)9-8-18(24)23(16)20/h4-7,16H,3,8-14H2,1-2H3
InChIKeyMPLLCMFLPSKNPA-UHFFFAOYSA-N
XLogP2.19
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 75460850
(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
(4R)-4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 9415361
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one
CID 112826883
(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
N-[(4-ethoxyphenyl)-phenylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55674554
2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 154911371
(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
[4-(2-ethoxyphenyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119827324
(1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98462193
[4-(2-ethoxyphenyl)piperazin-1-yl]-[(3R)-3-methylpiperidin-3-yl]methanone
CID 97454697
[4-(2-ethoxyphenyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119827264

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 25163227) is 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is CCOc1ccccc1N1CCN(C(=O)C2CSC3(C)CCC(=O)N23)CC1.
What is the InChIKey of 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is MPLLCMFLPSKNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-3-26-17-7-5-4-6-15(17)21-10-12-22(13-11-21)19(25)16-14-27-20(2)9-8-18(24)23(16)20/h4-7,16H,3,8-14H2,1-2H3.
What are the key properties of 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 389.52 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 25163227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).