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

C24H25N5O3S — CID 4314408

IUPAC2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
SMILESC#CCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4OC)o3)cc2)CC1
InChIInChI=1S/C24H25N5O3S/c1-3-12-28-13-15-29(16-14-28)19-10-8-18(9-11-19)25-22(30)17-33-24-27-26-23(32-24)20-6-4-5-7-21(20)31-2/h1,4-11H,12-17H2,2H3,(H,25,30)
InChIKeyBUEYBBPNASRBRC-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.23
Rot. Bonds8

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

2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4314408) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
PubChem CID4314408
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
SMILESC#CCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4OC)o3)cc2)CC1
InChIInChI=1S/C24H25N5O3S/c1-3-12-28-13-15-29(16-14-28)19-10-8-18(9-11-19)25-22(30)17-33-24-27-26-23(32-24)20-6-4-5-7-21(20)31-2/h1,4-11H,12-17H2,2H3,(H,25,30)
InChIKeyBUEYBBPNASRBRC-UHFFFAOYSA-N
XLogP3.23
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
CID 4018062
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 5164964
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
CID 3967395
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4543473
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4274089
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3900794
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 4208499
N-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3889843
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4002129
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 5217199
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3249670
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4534088

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide (CID 4314408) is 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide is C#CCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4OC)o3)cc2)CC1.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is BUEYBBPNASRBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-3-12-28-13-15-29(16-14-28)19-10-8-18(9-11-19)25-22(30)17-33-24-27-26-23(32-24)20-6-4-5-7-21(20)31-2/h1,4-11H,12-17H2,2H3,(H,25,30).
What are the key properties of 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide?
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 463.56 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4314408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).