4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid

C10H14ClN3O2S — CID 139988278

IUPAC4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
SMILESCc1sc(N2CCN(C(=O)O)CC2)nc1CCl
InChIInChI=1S/C10H14ClN3O2S/c1-7-8(6-11)12-9(17-7)13-2-4-14(5-3-13)10(15)16/h2-6H2,1H3,(H,15,16)
InChIKeyHXZCDQVPFNCZMV-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.99
Rot. Bonds2

About 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid

4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid (PubChem CID 139988278) has the molecular formula C10H14ClN3O2S and a molecular weight of 275.76 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
PubChem CID139988278
Molecular FormulaC10H14ClN3O2S
Molecular Weight275.76 g/mol
Exact Mass275.05
IUPAC Name4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
SMILESCc1sc(N2CCN(C(=O)O)CC2)nc1CCl
InChIInChI=1S/C10H14ClN3O2S/c1-7-8(6-11)12-9(17-7)13-2-4-14(5-3-13)10(15)16/h2-6H2,1H3,(H,15,16)
InChIKeyHXZCDQVPFNCZMV-UHFFFAOYSA-N
XLogP1.99
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid (CID 139988278) is 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid is Cc1sc(N2CCN(C(=O)O)CC2)nc1CCl.
What is the InChIKey of 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The InChIKey is HXZCDQVPFNCZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2S/c1-7-8(6-11)12-9(17-7)13-2-4-14(5-3-13)10(15)16/h2-6H2,1H3,(H,15,16).
What are the key properties of 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid has a molecular weight of 275.76 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139988278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).