5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid

C16H19N3O4S — CID 135236106

IUPAC5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C16H19N3O4S/c1-10-14(11(2)23-17-10)15(20)19-7-5-18(6-8-19)9-12-3-4-13(24-12)16(21)22/h3-4H,5-9H2,1-2H3,(H,21,22)
InChIKeyUPCKUFNCDBIBMN-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.01
Rot. Bonds4

About 5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid

5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 135236106) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID135236106
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C16H19N3O4S/c1-10-14(11(2)23-17-10)15(20)19-7-5-18(6-8-19)9-12-3-4-13(24-12)16(21)22/h3-4H,5-9H2,1-2H3,(H,21,22)
InChIKeyUPCKUFNCDBIBMN-UHFFFAOYSA-N
XLogP2.01
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]propanoic acid
CID 43522115
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134014888
4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279046
4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 38725800
(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23800300
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63377774
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
1,3-benzodioxol-5-yl-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 36869290
5-[2-[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxylic acid
CID 118142541
2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46083926
(3,5-dimethyl-1,2-oxazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1247460
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 33324195

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid (CID 135236106) is 5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid is Cc1noc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)O)s2)CC1.
What is the InChIKey of 5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is UPCKUFNCDBIBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-10-14(11(2)23-17-10)15(20)19-7-5-18(6-8-19)9-12-3-4-13(24-12)16(21)22/h3-4H,5-9H2,1-2H3,(H,21,22).
What are the key properties of 5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135236106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).