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

C22H27FN4O2S — CID 90646693

IUPACethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)nc1C
InChIInChI=1S/C22H27FN4O2S/c1-3-29-21(28)20-15(2)25-22(30-20)27-11-9-26(10-12-27)8-4-5-16-14-24-19-7-6-17(23)13-18(16)19/h6-7,13-14,24H,3-5,8-12H2,1-2H3
InChIKeyFKJYOHQRGCBKAB-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.00
Rot. Bonds7

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

ethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 90646693) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID90646693
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Nameethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)nc1C
InChIInChI=1S/C22H27FN4O2S/c1-3-29-21(28)20-15(2)25-22(30-20)27-11-9-26(10-12-27)8-4-5-16-14-24-19-7-6-17(23)13-18(16)19/h6-7,13-14,24H,3-5,8-12H2,1-2H3
InChIKeyFKJYOHQRGCBKAB-UHFFFAOYSA-N
XLogP4.00
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 90646693) is ethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)nc1C.
What is the InChIKey of ethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FKJYOHQRGCBKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c1-3-29-21(28)20-15(2)25-22(30-20)27-11-9-26(10-12-27)8-4-5-16-14-24-19-7-6-17(23)13-18(16)19/h6-7,13-14,24H,3-5,8-12H2,1-2H3.
What are the key properties of ethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90646693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).