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

C12H19N3O2S — CID 175571016

IUPAC(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid
SMILESCc1cnc(C(C)N2CCN(C(=O)O)C[C@@H]2C)s1
InChIInChI=1S/C12H19N3O2S/c1-8-7-14(12(16)17)4-5-15(8)10(3)11-13-6-9(2)18-11/h6,8,10H,4-5,7H2,1-3H3,(H,16,17)/t8-,10?/m0/s1
InChIKeyNRHKRZPJXIUQJA-PEHGTWAWSA-N
MW269.37 g/mol
LogP2.20
Rot. Bonds2

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

(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid (PubChem CID 175571016) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is (3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid
PubChem CID175571016
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid
SMILESCc1cnc(C(C)N2CCN(C(=O)O)C[C@@H]2C)s1
InChIInChI=1S/C12H19N3O2S/c1-8-7-14(12(16)17)4-5-15(8)10(3)11-13-6-9(2)18-11/h6,8,10H,4-5,7H2,1-3H3,(H,16,17)/t8-,10?/m0/s1
InChIKeyNRHKRZPJXIUQJA-PEHGTWAWSA-N
XLogP2.20
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid (CID 175571016) is (3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid is Cc1cnc(C(C)N2CCN(C(=O)O)C[C@@H]2C)s1.
What is the InChIKey of (3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid?
The InChIKey is NRHKRZPJXIUQJA-PEHGTWAWSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-7-14(12(16)17)4-5-15(8)10(3)11-13-6-9(2)18-11/h6,8,10H,4-5,7H2,1-3H3,(H,16,17)/t8-,10?/m0/s1.
What are the key properties of (3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid?
(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175571016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).