1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C24H28N4O5S — CID 46616774

IUPAC1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1cc(-c2nnc(SC(C)C(=O)N3CCN(c4ccccc4)CC3)o2)cc(OC)c1OC
InChIInChI=1S/C24H28N4O5S/c1-16(23(29)28-12-10-27(11-13-28)18-8-6-5-7-9-18)34-24-26-25-22(33-24)17-14-19(30-2)21(32-4)20(15-17)31-3/h5-9,14-16H,10-13H2,1-4H3
InChIKeyPTMJTNVXKQQION-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.59
Rot. Bonds8

About 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 46616774) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID46616774
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1cc(-c2nnc(SC(C)C(=O)N3CCN(c4ccccc4)CC3)o2)cc(OC)c1OC
InChIInChI=1S/C24H28N4O5S/c1-16(23(29)28-12-10-27(11-13-28)18-8-6-5-7-9-18)34-24-26-25-22(33-24)17-14-19(30-2)21(32-4)20(15-17)31-3/h5-9,14-16H,10-13H2,1-4H3
InChIKeyPTMJTNVXKQQION-UHFFFAOYSA-N
XLogP3.59
TPSA90.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 24500401
(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 9362198
(2R)-N-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7458502
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 42443716
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7683478
(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7683516
1-(4-chlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 16560250
1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 51234701
(2S)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7562531
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42982465
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46630044
(2S)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 25347591

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 46616774) is 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is COc1cc(-c2nnc(SC(C)C(=O)N3CCN(c4ccccc4)CC3)o2)cc(OC)c1OC.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is PTMJTNVXKQQION-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-16(23(29)28-12-10-27(11-13-28)18-8-6-5-7-9-18)34-24-26-25-22(33-24)17-14-19(30-2)21(32-4)20(15-17)31-3/h5-9,14-16H,10-13H2,1-4H3.
What are the key properties of 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 484.58 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 46616774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).