ethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C24H29N5O2S — CID 90646795

IUPACethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1C
InChIInChI=1S/C24H29N5O2S/c1-3-31-23(30)22-17(2)27-24(32-22)29-12-10-28(11-13-29)9-5-4-6-19-16-26-21-8-7-18(15-25)14-20(19)21/h7-8,14,16,26H,3-6,9-13H2,1-2H3
InChIKeyMYKQYEXOLDAZQF-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.13
Rot. Bonds8

About ethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 90646795) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is ethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID90646795
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Nameethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1C
InChIInChI=1S/C24H29N5O2S/c1-3-31-23(30)22-17(2)27-24(32-22)29-12-10-28(11-13-29)9-5-4-6-19-16-26-21-8-7-18(15-25)14-20(19)21/h7-8,14,16,26H,3-6,9-13H2,1-2H3
InChIKeyMYKQYEXOLDAZQF-UHFFFAOYSA-N
XLogP4.13
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 90646795) is ethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1C.
What is the InChIKey of ethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is MYKQYEXOLDAZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-3-31-23(30)22-17(2)27-24(32-22)29-12-10-28(11-13-29)9-5-4-6-19-16-26-21-8-7-18(15-25)14-20(19)21/h7-8,14,16,26H,3-6,9-13H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 451.60 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90646795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).