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

C23H29FN4O2S — CID 90646692

IUPACethyl 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)nc1C
InChIInChI=1S/C23H29FN4O2S/c1-3-30-22(29)21-16(2)26-23(31-21)28-12-10-27(11-13-28)9-5-4-6-17-15-25-20-8-7-18(24)14-19(17)20/h7-8,14-15,25H,3-6,9-13H2,1-2H3
InChIKeyOBQFJQYRDDXFOH-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.39
Rot. Bonds8

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

ethyl 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 90646692) has the molecular formula C23H29FN4O2S and a molecular weight of 444.58 g/mol. Its IUPAC name is ethyl 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID90646692
Molecular FormulaC23H29FN4O2S
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Nameethyl 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)nc1C
InChIInChI=1S/C23H29FN4O2S/c1-3-30-22(29)21-16(2)26-23(31-21)28-12-10-27(11-13-28)9-5-4-6-17-15-25-20-8-7-18(24)14-19(17)20/h7-8,14-15,25H,3-6,9-13H2,1-2H3
InChIKeyOBQFJQYRDDXFOH-UHFFFAOYSA-N
XLogP4.39
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 90646692) is ethyl 2-[4-[4-(5-fluoro-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-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)nc1C.
What is the InChIKey of ethyl 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OBQFJQYRDDXFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2S/c1-3-30-22(29)21-16(2)26-23(31-21)28-12-10-27(11-13-28)9-5-4-6-17-15-25-20-8-7-18(24)14-19(17)20/h7-8,14-15,25H,3-6,9-13H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90646692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).