2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide

C18H21ClN4O4S — CID 3245426

IUPAC2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NC2CCCC2)o1
InChIInChI=1S/C18H21ClN4O4S/c19-12-5-7-14(8-6-12)26-10-15(24)20-9-17-22-23-18(27-17)28-11-16(25)21-13-3-1-2-4-13/h5-8,13H,1-4,9-11H2,(H,20,24)(H,21,25)
InChIKeyLWUDLDAAAFUHGH-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.57
Rot. Bonds9

About 2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide

2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide (PubChem CID 3245426) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
PubChem CID3245426
Molecular FormulaC18H21ClN4O4S
Molecular Weight424.91 g/mol
Exact Mass424.10
IUPAC Name2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NC2CCCC2)o1
InChIInChI=1S/C18H21ClN4O4S/c19-12-5-7-14(8-6-12)26-10-15(24)20-9-17-22-23-18(27-17)28-11-16(25)21-13-3-1-2-4-13/h5-8,13H,1-4,9-11H2,(H,20,24)(H,21,25)
InChIKeyLWUDLDAAAFUHGH-UHFFFAOYSA-N
XLogP2.57
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide (CID 3245426) is 2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide is O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NC2CCCC2)o1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
The InChIKey is LWUDLDAAAFUHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c19-12-5-7-14(8-6-12)26-10-15(24)20-9-17-22-23-18(27-17)28-11-16(25)21-13-3-1-2-4-13/h5-8,13H,1-4,9-11H2,(H,20,24)(H,21,25).
What are the key properties of 2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide?
2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide has a molecular weight of 424.91 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide is sourced from PubChem (CID 3245426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).