propyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate

C18H23N5O3S — CID 2248039

IUPACpropyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H23N5O3S/c1-2-12-26-17(25)14-6-8-15(9-7-14)23-18(19-20-21-23)27-13-16(24)22-10-4-3-5-11-22/h6-9H,2-5,10-13H2,1H3
InChIKeyKZCDSFPXJNEPCM-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.33
Rot. Bonds7

About propyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate

propyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate (PubChem CID 2248039) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is propyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate
PubChem CID2248039
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Namepropyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H23N5O3S/c1-2-12-26-17(25)14-6-8-15(9-7-14)23-18(19-20-21-23)27-13-16(24)22-10-4-3-5-11-22/h6-9H,2-5,10-13H2,1H3
InChIKeyKZCDSFPXJNEPCM-UHFFFAOYSA-N
XLogP2.33
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of propyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate (CID 2248039) is propyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for propyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for propyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate is CCCOC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1.
What is the InChIKey of propyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate?
The InChIKey is KZCDSFPXJNEPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-2-12-26-17(25)14-6-8-15(9-7-14)23-18(19-20-21-23)27-13-16(24)22-10-4-3-5-11-22/h6-9H,2-5,10-13H2,1H3.
What are the key properties of propyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate?
propyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate has a molecular weight of 389.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 2248039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).