2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole

C16H21N3OS2 — CID 97094600

IUPAC2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole
SMILESC[C@H]1CN(CC[S@@](=O)c2ccccc2)CCN1c1nccs1
InChIInChI=1S/C16H21N3OS2/c1-14-13-18(8-9-19(14)16-17-7-11-21-16)10-12-22(20)15-5-3-2-4-6-15/h2-7,11,14H,8-10,12-13H2,1H3/t14-,22+/m0/s1
InChIKeyUUCWVHCJAFPLCB-RCDICMHDSA-N
MW335.50 g/mol
LogP2.46
Rot. Bonds5

About 2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole

2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 97094600) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole
PubChem CID97094600
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole
SMILESC[C@H]1CN(CC[S@@](=O)c2ccccc2)CCN1c1nccs1
InChIInChI=1S/C16H21N3OS2/c1-14-13-18(8-9-19(14)16-17-7-11-21-16)10-12-22(20)15-5-3-2-4-6-15/h2-7,11,14H,8-10,12-13H2,1H3/t14-,22+/m0/s1
InChIKeyUUCWVHCJAFPLCB-RCDICMHDSA-N
XLogP2.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole (CID 97094600) is 2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole is C[C@H]1CN(CC[S@@](=O)c2ccccc2)CCN1c1nccs1.
What is the InChIKey of 2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is UUCWVHCJAFPLCB-RCDICMHDSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-14-13-18(8-9-19(14)16-17-7-11-21-16)10-12-22(20)15-5-3-2-4-6-15/h2-7,11,14H,8-10,12-13H2,1H3/t14-,22+/m0/s1.
What are the key properties of 2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole?
2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 335.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyl-4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 97094600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).