[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C17H21N3O2S — CID 95601881

IUPAC[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C17H21N3O2S/c1-13-16(23-12-18-13)17(22)20-9-7-19(8-10-20)11-15(21)14-5-3-2-4-6-14/h2-6,12,15,21H,7-11H2,1H3/t15-/m1/s1
InChIKeyJVQFAYNAYQBEEB-OAHLLOKOSA-N
MW331.44 g/mol
LogP1.94
Rot. Bonds4

About [4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 95601881) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID95601881
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C17H21N3O2S/c1-13-16(23-12-18-13)17(22)20-9-7-19(8-10-20)11-15(21)14-5-3-2-4-6-14/h2-6,12,15,21H,7-11H2,1H3/t15-/m1/s1
InChIKeyJVQFAYNAYQBEEB-OAHLLOKOSA-N
XLogP1.94
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone with MolForge

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Related Compounds

[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 95351959
(2-ethyl-1,3-thiazol-5-yl)-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methanone
CID 95346732
[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95319016
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 95346651
(3-aminopyrazin-2-yl)-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methanone
CID 95315165
[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 146087674
1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 119136798
(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854807
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione
CID 124744287
2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120596642

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 95601881) is [4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is Cc1ncsc1C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1.
What is the InChIKey of [4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is JVQFAYNAYQBEEB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-13-16(23-12-18-13)17(22)20-9-7-19(8-10-20)11-15(21)14-5-3-2-4-6-14/h2-6,12,15,21H,7-11H2,1H3/t15-/m1/s1.
What are the key properties of [4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 331.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 95601881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).