2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C15H25N3O2S — CID 79396706

IUPAC2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCCN1CCC(N(C)c2nc(C(C)C)c(C(=O)O)s2)CC1
InChIInChI=1S/C15H25N3O2S/c1-5-18-8-6-11(7-9-18)17(4)15-16-12(10(2)3)13(21-15)14(19)20/h10-11H,5-9H2,1-4H3,(H,19,20)
InChIKeyREQAPPNWGPZMDM-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.89
Rot. Bonds5

About 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 79396706) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID79396706
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCCN1CCC(N(C)c2nc(C(C)C)c(C(=O)O)s2)CC1
InChIInChI=1S/C15H25N3O2S/c1-5-18-8-6-11(7-9-18)17(4)15-16-12(10(2)3)13(21-15)14(19)20/h10-11H,5-9H2,1-4H3,(H,19,20)
InChIKeyREQAPPNWGPZMDM-UHFFFAOYSA-N
XLogP2.89
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 79396706) is 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CCN1CCC(N(C)c2nc(C(C)C)c(C(=O)O)s2)CC1.
What is the InChIKey of 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is REQAPPNWGPZMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-5-18-8-6-11(7-9-18)17(4)15-16-12(10(2)3)13(21-15)14(19)20/h10-11H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79396706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).