[3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium

C23H29N4O2S+ — CID 156515501

IUPAC[3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium
SMILESC[N+](C)(C)CCC(=O)N1CCC(c2csc(C(=O)c3c[nH]c4ccccc34)n2)CC1
InChIInChI=1S/C23H28N4O2S/c1-27(2,3)13-10-21(28)26-11-8-16(9-12-26)20-15-30-23(25-20)22(29)18-14-24-19-7-5-4-6-17(18)19/h4-7,14-16H,8-13H2,1-3H3/p+1
InChIKeyXVKILASWOLFRGD-UHFFFAOYSA-O
MW425.58 g/mol
LogP3.66
Rot. Bonds6

About [3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium

[3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium (PubChem CID 156515501) has the molecular formula C23H29N4O2S+ and a molecular weight of 425.58 g/mol. Its IUPAC name is [3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium
PubChem CID156515501
Molecular FormulaC23H29N4O2S+
Molecular Weight425.58 g/mol
Exact Mass425.20
IUPAC Name[3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium
SMILESC[N+](C)(C)CCC(=O)N1CCC(c2csc(C(=O)c3c[nH]c4ccccc34)n2)CC1
InChIInChI=1S/C23H28N4O2S/c1-27(2,3)13-10-21(28)26-11-8-16(9-12-26)20-15-30-23(25-20)22(29)18-14-24-19-7-5-4-6-17(18)19/h4-7,14-16H,8-13H2,1-3H3/p+1
InChIKeyXVKILASWOLFRGD-UHFFFAOYSA-O
XLogP3.66
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]carbamic acid
CID 166758785
4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidine-1-carboxylic acid
CID 166758790
[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone
CID 156515811
1H-indol-3-yl-(4-methyl-1,3-thiazol-2-yl)methanone
CID 146238804
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-(1,3-oxazol-2-yl)-1,3-thiazol-2-yl]methanone;propane
CID 142609230
[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
1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;sulfur trioxide
CID 160595335
1H-indol-3-yl-[4-[4-(methoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]methanone
CID 163555906
3-(1H-indol-3-yl)-1-(4-pyrazin-2-ylpiperidin-1-yl)propan-1-one
CID 155983427
1-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenylethanone
CID 23113298

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium?
The IUPAC name of [3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium (CID 156515501) is [3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium.
What is the SMILES notation for [3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium?
The canonical SMILES for [3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium is C[N+](C)(C)CCC(=O)N1CCC(c2csc(C(=O)c3c[nH]c4ccccc34)n2)CC1.
What is the InChIKey of [3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium?
The InChIKey is XVKILASWOLFRGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O2S/c1-27(2,3)13-10-21(28)26-11-8-16(9-12-26)20-15-30-23(25-20)22(29)18-14-24-19-7-5-4-6-17(18)19/h4-7,14-16H,8-13H2,1-3H3/p+1.
What are the key properties of [3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium?
[3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium has a molecular weight of 425.58 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]piperidin-1-yl]-3-oxopropyl]-trimethylazanium is sourced from PubChem (CID 156515501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).