1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one

C13H21N3O2S — CID 95342297

IUPAC1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)CCc2cscn2)CC1
InChIInChI=1S/C13H21N3O2S/c1-11(17)8-15-4-6-16(7-5-15)13(18)3-2-12-9-19-10-14-12/h9-11,17H,2-8H2,1H3/t11-/m0/s1
InChIKeyICEDHEGTLYVZHZ-NSHDSACASA-N
MW283.40 g/mol
LogP0.60
Rot. Bonds5

About 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one

1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one (PubChem CID 95342297) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
PubChem CID95342297
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)CCc2cscn2)CC1
InChIInChI=1S/C13H21N3O2S/c1-11(17)8-15-4-6-16(7-5-15)13(18)3-2-12-9-19-10-14-12/h9-11,17H,2-8H2,1H3/t11-/m0/s1
InChIKeyICEDHEGTLYVZHZ-NSHDSACASA-N
XLogP0.60
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one (CID 95342297) is 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one is C[C@H](O)CN1CCN(C(=O)CCc2cscn2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The InChIKey is ICEDHEGTLYVZHZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-11(17)8-15-4-6-16(7-5-15)13(18)3-2-12-9-19-10-14-12/h9-11,17H,2-8H2,1H3/t11-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one has a molecular weight of 283.40 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 95342297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).