ethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate

C21H30N4O2S — CID 78318807

IUPACethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cc(-c4cccs4)n[nH]3)CC2)CC1
InChIInChI=1S/C21H30N4O2S/c1-2-27-21(26)25-10-3-5-17(9-13-25)24-11-7-16(8-12-24)18-15-19(23-22-18)20-6-4-14-28-20/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,22,23)
InChIKeyIFRYCXPKSRFHLU-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.33
Rot. Bonds4

About ethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318807) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is ethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318807
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Nameethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cc(-c4cccs4)n[nH]3)CC2)CC1
InChIInChI=1S/C21H30N4O2S/c1-2-27-21(26)25-10-3-5-17(9-13-25)24-11-7-16(8-12-24)18-15-19(23-22-18)20-6-4-14-28-20/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,22,23)
InChIKeyIFRYCXPKSRFHLU-UHFFFAOYSA-N
XLogP4.33
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate (CID 78318807) is ethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cc(-c4cccs4)n[nH]3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is IFRYCXPKSRFHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-2-27-21(26)25-10-3-5-17(9-13-25)24-11-7-16(8-12-24)18-15-19(23-22-18)20-6-4-14-28-20/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,22,23).
What are the key properties of ethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 402.56 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).