1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C24H29N5O4S — CID 55622728

IUPAC1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc(-c4cccnc4)no3)CC2)cc1
InChIInChI=1S/C24H29N5O4S/c1-24(2,3)19-6-8-20(9-7-19)34(31,32)29-15-13-28(14-16-29)22(30)11-10-21-26-23(27-33-21)18-5-4-12-25-17-18/h4-9,12,17H,10-11,13-16H2,1-3H3
InChIKeyFQEFCHNLNROFDX-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.89
Rot. Bonds6

About 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 55622728) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID55622728
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc(-c4cccnc4)no3)CC2)cc1
InChIInChI=1S/C24H29N5O4S/c1-24(2,3)19-6-8-20(9-7-19)34(31,32)29-15-13-28(14-16-29)22(30)11-10-21-26-23(27-33-21)18-5-4-12-25-17-18/h4-9,12,17H,10-11,13-16H2,1-3H3
InChIKeyFQEFCHNLNROFDX-UHFFFAOYSA-N
XLogP2.89
TPSA109.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55623124
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 55622804
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 55623227
N-propan-2-yl-2-[4-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]acetamide
CID 55622853
1-(2,2-dimethylmorpholin-4-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 86981275
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55488125
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 55477935
1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46471821
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 47027058
1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70729423
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 26082227
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55486899

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 55622728) is 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc(-c4cccnc4)no3)CC2)cc1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is FQEFCHNLNROFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-24(2,3)19-6-8-20(9-7-19)34(31,32)29-15-13-28(14-16-29)22(30)11-10-21-26-23(27-33-21)18-5-4-12-25-17-18/h4-9,12,17H,10-11,13-16H2,1-3H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 483.59 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 55622728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).