2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid

C14H20N2O3S2 — CID 45395266

IUPAC2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCC1CCCC(C)N1C(=O)CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C14H20N2O3S2/c1-9-4-3-5-10(2)16(9)12(17)8-21-14-15-11(7-20-14)6-13(18)19/h7,9-10H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyLPCZRDJPBOBUFN-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.65
Rot. Bonds5

About 2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 45395266) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID45395266
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCC1CCCC(C)N1C(=O)CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C14H20N2O3S2/c1-9-4-3-5-10(2)16(9)12(17)8-21-14-15-11(7-20-14)6-13(18)19/h7,9-10H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyLPCZRDJPBOBUFN-UHFFFAOYSA-N
XLogP2.65
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (CID 45395266) is 2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is CC1CCCC(C)N1C(=O)CSc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is LPCZRDJPBOBUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-9-4-3-5-10(2)16(9)12(17)8-21-14-15-11(7-20-14)6-13(18)19/h7,9-10H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 328.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 45395266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).