2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate

C20H28N4O4S — CID 67643896

IUPAC2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate
SMILESCC(C)COC(=O)COc1ccc(N2N=C(C(N)=O)SC2C2CCNCC2)cc1
InChIInChI=1S/C20H28N4O4S/c1-13(2)11-28-17(25)12-27-16-5-3-15(4-6-16)24-20(14-7-9-22-10-8-14)29-19(23-24)18(21)26/h3-6,13-14,20,22H,7-12H2,1-2H3,(H2,21,26)
InChIKeyJWIVDRXNLXAQGF-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.94
Rot. Bonds8

About 2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate

2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate (PubChem CID 67643896) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate
PubChem CID67643896
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate
SMILESCC(C)COC(=O)COc1ccc(N2N=C(C(N)=O)SC2C2CCNCC2)cc1
InChIInChI=1S/C20H28N4O4S/c1-13(2)11-28-17(25)12-27-16-5-3-15(4-6-16)24-20(14-7-9-22-10-8-14)29-19(23-24)18(21)26/h3-6,13-14,20,22H,7-12H2,1-2H3,(H2,21,26)
InChIKeyJWIVDRXNLXAQGF-UHFFFAOYSA-N
XLogP1.94
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate?
The IUPAC name of 2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate (CID 67643896) is 2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate.
What is the SMILES notation for 2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate?
The canonical SMILES for 2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate is CC(C)COC(=O)COc1ccc(N2N=C(C(N)=O)SC2C2CCNCC2)cc1.
What is the InChIKey of 2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate?
The InChIKey is JWIVDRXNLXAQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-13(2)11-28-17(25)12-27-16-5-3-15(4-6-16)24-20(14-7-9-22-10-8-14)29-19(23-24)18(21)26/h3-6,13-14,20,22H,7-12H2,1-2H3,(H2,21,26).
What are the key properties of 2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate?
2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate has a molecular weight of 420.54 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-(5-carbamoyl-2-piperidin-4-yl-2H-1,3,4-thiadiazol-3-yl)phenoxy]acetate is sourced from PubChem (CID 67643896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).