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

C23H27N5O2S — CID 90646796

IUPACethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1C
InChIInChI=1S/C23H27N5O2S/c1-3-30-22(29)21-16(2)26-23(31-21)28-11-9-27(10-12-28)8-4-5-18-15-25-20-7-6-17(14-24)13-19(18)20/h6-7,13,15,25H,3-5,8-12H2,1-2H3
InChIKeyMHSUOCPLTWESEI-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.74
Rot. Bonds7

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

ethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 90646796) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is ethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID90646796
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Nameethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1C
InChIInChI=1S/C23H27N5O2S/c1-3-30-22(29)21-16(2)26-23(31-21)28-11-9-27(10-12-28)8-4-5-18-15-25-20-7-6-17(14-24)13-19(18)20/h6-7,13,15,25H,3-5,8-12H2,1-2H3
InChIKeyMHSUOCPLTWESEI-UHFFFAOYSA-N
XLogP3.74
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 90646796) is ethyl 2-[4-[3-(5-cyano-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-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1C.
What is the InChIKey of ethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is MHSUOCPLTWESEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-3-30-22(29)21-16(2)26-23(31-21)28-11-9-27(10-12-28)8-4-5-18-15-25-20-7-6-17(14-24)13-19(18)20/h6-7,13,15,25H,3-5,8-12H2,1-2H3.
What are the key properties of ethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90646796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).