3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid

C15H24N2O3S — CID 136550644

IUPAC3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCOCC(C)(C)N1CCN(Cc2ccsc2C(=O)O)CC1
InChIInChI=1S/C15H24N2O3S/c1-15(2,11-20-3)17-7-5-16(6-8-17)10-12-4-9-21-13(12)14(18)19/h4,9H,5-8,10-11H2,1-3H3,(H,18,19)
InChIKeyUHROJHFNPSHJSD-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.99
Rot. Bonds6

About 3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid

3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 136550644) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID136550644
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCOCC(C)(C)N1CCN(Cc2ccsc2C(=O)O)CC1
InChIInChI=1S/C15H24N2O3S/c1-15(2,11-20-3)17-7-5-16(6-8-17)10-12-4-9-21-13(12)14(18)19/h4,9H,5-8,10-11H2,1-3H3,(H,18,19)
InChIKeyUHROJHFNPSHJSD-UHFFFAOYSA-N
XLogP1.99
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid (CID 136550644) is 3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid is COCC(C)(C)N1CCN(Cc2ccsc2C(=O)O)CC1.
What is the InChIKey of 3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is UHROJHFNPSHJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-15(2,11-20-3)17-7-5-16(6-8-17)10-12-4-9-21-13(12)14(18)19/h4,9H,5-8,10-11H2,1-3H3,(H,18,19).
What are the key properties of 3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 312.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 136550644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).