2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide

C27H27N5O2S — CID 4540221

IUPAC2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
SMILESC=CCN1CCN(c2ccccc2NC(=O)CSc2nnc(-c3ccc4ccccc4c3)o2)CC1
InChIInChI=1S/C27H27N5O2S/c1-2-13-31-14-16-32(17-15-31)24-10-6-5-9-23(24)28-25(33)19-35-27-30-29-26(34-27)22-12-11-20-7-3-4-8-21(20)18-22/h2-12,18H,1,13-17,19H2,(H,28,33)
InChIKeyYQWCCAPQSFQQAH-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.93
Rot. Bonds8

About 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide

2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4540221) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
PubChem CID4540221
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
SMILESC=CCN1CCN(c2ccccc2NC(=O)CSc2nnc(-c3ccc4ccccc4c3)o2)CC1
InChIInChI=1S/C27H27N5O2S/c1-2-13-31-14-16-32(17-15-31)24-10-6-5-9-23(24)28-25(33)19-35-27-30-29-26(34-27)22-12-11-20-7-3-4-8-21(20)18-22/h2-12,18H,1,13-17,19H2,(H,28,33)
InChIKeyYQWCCAPQSFQQAH-UHFFFAOYSA-N
XLogP4.93
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide (CID 4540221) is 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide is C=CCN1CCN(c2ccccc2NC(=O)CSc2nnc(-c3ccc4ccccc4c3)o2)CC1.
What is the InChIKey of 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is YQWCCAPQSFQQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-2-13-31-14-16-32(17-15-31)24-10-6-5-9-23(24)28-25(33)19-35-27-30-29-26(34-27)22-12-11-20-7-3-4-8-21(20)18-22/h2-12,18H,1,13-17,19H2,(H,28,33).
What are the key properties of 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 485.61 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4540221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).