2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid

C12H18N4O3S — CID 43521730

IUPAC2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid
SMILESCC(=O)Nc1nc(CN2CCN(CC(=O)O)CC2)cs1
InChIInChI=1S/C12H18N4O3S/c1-9(17)13-12-14-10(8-20-12)6-15-2-4-16(5-3-15)7-11(18)19/h8H,2-7H2,1H3,(H,18,19)(H,13,14,17)
InChIKeyYPBXSHNCMPWSEW-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.30
Rot. Bonds5

About 2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid

2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid (PubChem CID 43521730) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid
PubChem CID43521730
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid
SMILESCC(=O)Nc1nc(CN2CCN(CC(=O)O)CC2)cs1
InChIInChI=1S/C12H18N4O3S/c1-9(17)13-12-14-10(8-20-12)6-15-2-4-16(5-3-15)7-11(18)19/h8H,2-7H2,1H3,(H,18,19)(H,13,14,17)
InChIKeyYPBXSHNCMPWSEW-UHFFFAOYSA-N
XLogP0.30
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 146139380
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119291
N-[4-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 80552624
N-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 103728439
N-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 37469833
N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 104977309
N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 31629348
2-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43521752
N-[4-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride
CID 119924458
N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 59698852
N-[4-[(2-methylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 51294676
N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
CID 29173280

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid (CID 43521730) is 2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid is CC(=O)Nc1nc(CN2CCN(CC(=O)O)CC2)cs1.
What is the InChIKey of 2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is YPBXSHNCMPWSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-9(17)13-12-14-10(8-20-12)6-15-2-4-16(5-3-15)7-11(18)19/h8H,2-7H2,1H3,(H,18,19)(H,13,14,17).
What are the key properties of 2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid?
2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 298.37 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).