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

C18H22N4O3S — CID 123997642

IUPAC4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
SMILESC[C@H](c1ccccc1)N(C)C(=O)c1cnc(N2CCN(C(=O)O)CC2)s1
InChIInChI=1S/C18H22N4O3S/c1-13(14-6-4-3-5-7-14)20(2)16(23)15-12-19-17(26-15)21-8-10-22(11-9-21)18(24)25/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)/t13-/m1/s1
InChIKeyWGLCZQXDBBDLLI-CYBMUJFWSA-N
MW374.47 g/mol
LogP2.78
Rot. Bonds4

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

4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid (PubChem CID 123997642) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
PubChem CID123997642
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
SMILESC[C@H](c1ccccc1)N(C)C(=O)c1cnc(N2CCN(C(=O)O)CC2)s1
InChIInChI=1S/C18H22N4O3S/c1-13(14-6-4-3-5-7-14)20(2)16(23)15-12-19-17(26-15)21-8-10-22(11-9-21)18(24)25/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)/t13-/m1/s1
InChIKeyWGLCZQXDBBDLLI-CYBMUJFWSA-N
XLogP2.78
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

4-(5-propan-2-ylsulfonyl-1,3-thiazol-2-yl)piperazine-1-carboxylic acid
CID 150534942
methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 69199219
N-methyl-2-oxo-N-(1-phenylethyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 119035022
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 43249826
2-[4-(3-phenylpropanoyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 69343273
2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62775464
2-[4-(dimethylamino)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 62752950
[2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 118903025
methyl(1-phenylethyl)carbamic acid
CID 67062794
methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 69197930
N,2-dimethyl-N-[(1S)-1-phenylethyl]-4-propan-2-ylpyrimidine-5-carboxamide
CID 99801523
4-(2-phenylpropanoyl)piperazine-1-carboxylic acid
CID 123978290

Frequently Asked Questions

What is the IUPAC name of 4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid (CID 123997642) is 4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid is C[C@H](c1ccccc1)N(C)C(=O)c1cnc(N2CCN(C(=O)O)CC2)s1.
What is the InChIKey of 4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The InChIKey is WGLCZQXDBBDLLI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-13(14-6-4-3-5-7-14)20(2)16(23)15-12-19-17(26-15)21-8-10-22(11-9-21)18(24)25/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid has a molecular weight of 374.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 123997642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).