2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid

C12H18N4O3S — CID 61185320

IUPAC2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C12H18N4O3S/c1-2-14(9-10(17)18)12(19)16-6-4-15(5-7-16)11-13-3-8-20-11/h3,8H,2,4-7,9H2,1H3,(H,17,18)
InChIKeyIPOIOAYNXRVSCK-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.79
Rot. Bonds4

About 2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid

2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid (PubChem CID 61185320) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid
PubChem CID61185320
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C12H18N4O3S/c1-2-14(9-10(17)18)12(19)16-6-4-15(5-7-16)11-13-3-8-20-11/h3,8H,2,4-7,9H2,1H3,(H,17,18)
InChIKeyIPOIOAYNXRVSCK-UHFFFAOYSA-N
XLogP0.79
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid (CID 61185320) is 2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid is CCN(CC(=O)O)C(=O)N1CCN(c2nccs2)CC1.
What is the InChIKey of 2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid?
The InChIKey is IPOIOAYNXRVSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-2-14(9-10(17)18)12(19)16-6-4-15(5-7-16)11-13-3-8-20-11/h3,8H,2,4-7,9H2,1H3,(H,17,18).
What are the key properties of 2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid?
2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid has a molecular weight of 298.37 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 61185320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).