1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C15H22N4O3S — CID 68966719

IUPAC1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(c2nccs2)CCN1C(=O)CN1CCC(C(=O)O)C1
InChIInChI=1S/C15H22N4O3S/c1-11-8-18(15-16-3-7-23-15)5-6-19(11)13(20)10-17-4-2-12(9-17)14(21)22/h3,7,11-12H,2,4-6,8-10H2,1H3,(H,21,22)
InChIKeyUYBUFYYRLZSVOR-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.59
Rot. Bonds4

About 1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid

1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 68966719) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID68966719
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(c2nccs2)CCN1C(=O)CN1CCC(C(=O)O)C1
InChIInChI=1S/C15H22N4O3S/c1-11-8-18(15-16-3-7-23-15)5-6-19(11)13(20)10-17-4-2-12(9-17)14(21)22/h3,7,11-12H,2,4-6,8-10H2,1H3,(H,21,22)
InChIKeyUYBUFYYRLZSVOR-UHFFFAOYSA-N
XLogP0.59
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 68966719) is 1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CC1CN(c2nccs2)CCN1C(=O)CN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UYBUFYYRLZSVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-11-8-18(15-16-3-7-23-15)5-6-19(11)13(20)10-17-4-2-12(9-17)14(21)22/h3,7,11-12H,2,4-6,8-10H2,1H3,(H,21,22).
What are the key properties of 1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68966719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).