ethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate

C24H29N5O3S — CID 3241504

IUPACethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C24H29N5O3S/c1-2-32-24(31)28-14-10-20(11-15-28)26-22(30)18-33-17-19-16-25-29(21-8-4-3-5-9-21)23(19)27-12-6-7-13-27/h3-9,12-13,16,20H,2,10-11,14-15,17-18H2,1H3,(H,26,30)
InChIKeyFBNUWWBNFSCLBF-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.63
Rot. Bonds8

About ethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 3241504) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is ethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate
PubChem CID3241504
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Nameethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C24H29N5O3S/c1-2-32-24(31)28-14-10-20(11-15-28)26-22(30)18-33-17-19-16-25-29(21-8-4-3-5-9-21)23(19)27-12-6-7-13-27/h3-9,12-13,16,20H,2,10-11,14-15,17-18H2,1H3,(H,26,30)
InChIKeyFBNUWWBNFSCLBF-UHFFFAOYSA-N
XLogP3.63
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate (CID 3241504) is ethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)CC1.
What is the InChIKey of ethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is FBNUWWBNFSCLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-2-32-24(31)28-14-10-20(11-15-28)26-22(30)18-33-17-19-16-25-29(21-8-4-3-5-9-21)23(19)27-12-6-7-13-27/h3-9,12-13,16,20H,2,10-11,14-15,17-18H2,1H3,(H,26,30).
What are the key properties of ethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 467.60 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3241504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).