3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole

C18H25N3O4S — CID 113077780

IUPAC3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C18H25N3O4S/c1-13(2)24-17-7-5-16(6-8-17)20-9-11-21(12-10-20)26(22,23)18-14(3)19-25-15(18)4/h5-8,13H,9-12H2,1-4H3
InChIKeyDNMPMZOMMJXKQC-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.59
Rot. Bonds5

About 3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole

3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 113077780) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
PubChem CID113077780
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C18H25N3O4S/c1-13(2)24-17-7-5-16(6-8-17)20-9-11-21(12-10-20)26(22,23)18-14(3)19-25-15(18)4/h5-8,13H,9-12H2,1-4H3
InChIKeyDNMPMZOMMJXKQC-UHFFFAOYSA-N
XLogP2.59
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 75461716
3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 30159035
4-[(2R)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 9151235
4-[4-(2,6-dichlorophenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113080468
3,5-dimethyl-4-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 121053065
3,5-dimethyl-4-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 121053093
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
4-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 126892897
6-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361416
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 3828999
5-methyl-4-(4-phenylpiperazin-1-yl)sulfonyl-1,2-oxazol-3-amine
CID 56920069
4-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 133358884

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole (CID 113077780) is 3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of 3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is DNMPMZOMMJXKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-13(2)24-17-7-5-16(6-8-17)20-9-11-21(12-10-20)26(22,23)18-14(3)19-25-15(18)4/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 379.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 113077780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).