[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone

C19H22N3OS+ — CID 156515811

IUPAC[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone
SMILESC[N+]1(C)CCC(c2csc(C(=O)c3c[nH]c4ccccc34)n2)CC1
InChIInChI=1S/C19H21N3OS/c1-22(2)9-7-13(8-10-22)17-12-24-19(21-17)18(23)15-11-20-16-6-4-3-5-14(15)16/h3-6,11-13H,7-10H2,1-2H3/p+1
InChIKeyYNIJUVZRYUGZJE-UHFFFAOYSA-O
MW340.47 g/mol
LogP3.81
Rot. Bonds3

About [4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone

[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone (PubChem CID 156515811) has the molecular formula C19H22N3OS+ and a molecular weight of 340.47 g/mol. Its IUPAC name is [4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone
PubChem CID156515811
Molecular FormulaC19H22N3OS+
Molecular Weight340.47 g/mol
Exact Mass340.15
IUPAC Name[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone
SMILESC[N+]1(C)CCC(c2csc(C(=O)c3c[nH]c4ccccc34)n2)CC1
InChIInChI=1S/C19H21N3OS/c1-22(2)9-7-13(8-10-22)17-12-24-19(21-17)18(23)15-11-20-16-6-4-3-5-14(15)16/h3-6,11-13H,7-10H2,1-2H3/p+1
InChIKeyYNIJUVZRYUGZJE-UHFFFAOYSA-O
XLogP3.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidine-1-carboxylic acid
CID 166758790
[3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium
CID 156515501
1H-indol-3-yl-(4-methyl-1,3-thiazol-2-yl)methanone
CID 146238804
[3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]carbamic acid
CID 166758785
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;ethane
CID 156795825
1H-indol-3-yl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]methanone
CID 148782007
1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;sulfur trioxide
CID 160595335
1H-indol-3-yl-[4-(1,3-oxazol-2-yl)-1,3-thiazol-2-yl]methanone;propane
CID 142609230
1H-indol-3-yl-[4-[4-(methoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]methanone
CID 163555906
[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone
CID 166765134
methyl 1-[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylate
CID 167179465
(Z)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 135976063

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone?
The IUPAC name of [4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone (CID 156515811) is [4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone.
What is the SMILES notation for [4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone?
The canonical SMILES for [4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone is C[N+]1(C)CCC(c2csc(C(=O)c3c[nH]c4ccccc34)n2)CC1.
What is the InChIKey of [4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone?
The InChIKey is YNIJUVZRYUGZJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3OS/c1-22(2)9-7-13(8-10-22)17-12-24-19(21-17)18(23)15-11-20-16-6-4-3-5-14(15)16/h3-6,11-13H,7-10H2,1-2H3/p+1.
What are the key properties of [4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone?
[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone has a molecular weight of 340.47 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone is sourced from PubChem (CID 156515811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).