(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane

C23H30N3O3S+ — CID 156795825

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane
SMILESCC.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)OC1CC[N+](C)(C)CC1
InChIInChI=1S/C21H23N3O3S.C2H6/c1-13-18(21(26)27-14-8-10-24(2,3)11-9-14)23-20(28-13)19(25)16-12-22-17-7-5-4-6-15(16)17;1-2/h4-7,12,14H,8-11H2,1-3H3;1-2H3/p+1
InChIKeyKLYNJRZGDGVHBM-UHFFFAOYSA-O
MW428.58 g/mol
LogP4.59
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane

(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane (PubChem CID 156795825) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane
PubChem CID156795825
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane
SMILESCC.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)OC1CC[N+](C)(C)CC1
InChIInChI=1S/C21H23N3O3S.C2H6/c1-13-18(21(26)27-14-8-10-24(2,3)11-9-14)23-20(28-13)19(25)16-12-22-17-7-5-4-6-15(16)17;1-2/h4-7,12,14H,8-11H2,1-3H3;1-2H3/p+1
InChIKeyKLYNJRZGDGVHBM-UHFFFAOYSA-O
XLogP4.59
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazol-4-yl]ethanone
CID 156795885
2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride
CID 156505409
lithium;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;hydroxide
CID 159302887
2-[2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl]oxyethyl-trimethylazanium
CID 161203911
[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone
CID 156515811
methyl 5-ethyl-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 159987848
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 156515483
1H-indol-3-yl-(4-methyl-1,3-thiazol-2-yl)methanone
CID 146238804
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
1H-indol-3-yl(1,3-thiazol-2-yl)methanone
CID 69252541
1H-indol-3-yl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]methanone
CID 148782007
methyl 1-[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylate
CID 167179465

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane (CID 156795825) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane is CC.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)OC1CC[N+](C)(C)CC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane?
The InChIKey is KLYNJRZGDGVHBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O3S.C2H6/c1-13-18(21(26)27-14-8-10-24(2,3)11-9-14)23-20(28-13)19(25)16-12-22-17-7-5-4-6-15(16)17;1-2/h4-7,12,14H,8-11H2,1-3H3;1-2H3/p+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane has a molecular weight of 428.58 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane is sourced from PubChem (CID 156795825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).