(3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H25N4O3S+ — CID 9325024

IUPAC(3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1csc(CC(=O)N2CC[NH+](CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)n1
InChIInChI=1S/C19H24N4O3S/c1-13-11-27-16(20-13)10-17(24)22-8-6-21(7-9-22)12-23-18(25)14-4-2-3-5-15(14)19(23)26/h2-3,11,14-15H,4-10,12H2,1H3/p+1/t14-,15-/m1/s1
InChIKeyNRILDWOQRGTMHL-HUUCEWRRSA-O
MW389.50 g/mol
LogP-0.37
Rot. Bonds4

About (3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 9325024) has the molecular formula C19H25N4O3S+ and a molecular weight of 389.50 g/mol. Its IUPAC name is (3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID9325024
Molecular FormulaC19H25N4O3S+
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC Name(3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1csc(CC(=O)N2CC[NH+](CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)n1
InChIInChI=1S/C19H24N4O3S/c1-13-11-27-16(20-13)10-17(24)22-8-6-21(7-9-22)12-23-18(25)14-4-2-3-5-15(14)19(23)26/h2-3,11,14-15H,4-10,12H2,1H3/p+1/t14-,15-/m1/s1
InChIKeyNRILDWOQRGTMHL-HUUCEWRRSA-O
XLogP-0.37
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aS)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9325026
(5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9324972
2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 9324948
(3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9331345
CID 131842856
CID 131842856
1-[4-(3,4-dihydro-2H-quinolin-1-yl)piperidin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 159850532
ethyl 4-[4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 2466862
1-(2,2-dimethylcyclopropyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 107003979
1-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 17429847
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 110484549
1-morpholin-4-yl-2-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]ethanone
CID 9422033
N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
CID 8560220

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 9325024) is (3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1csc(CC(=O)N2CC[NH+](CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)n1.
What is the InChIKey of (3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NRILDWOQRGTMHL-HUUCEWRRSA-O. The full InChI is InChI=1S/C19H24N4O3S/c1-13-11-27-16(20-13)10-17(24)22-8-6-21(7-9-22)12-23-18(25)14-4-2-3-5-15(14)19(23)26/h2-3,11,14-15H,4-10,12H2,1H3/p+1/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 389.50 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 9325024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).