(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol

C16H20N4O4S — CID 31688819

IUPAC(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@H](O)CN2CCN(c3nccs3)CC2)c1
InChIInChI=1S/C16H20N4O4S/c21-14(12-24-15-3-1-2-13(10-15)20(22)23)11-18-5-7-19(8-6-18)16-17-4-9-25-16/h1-4,9-10,14,21H,5-8,11-12H2/t14-/m1/s1
InChIKeyXXDUNVOFRHZYKZ-CQSZACIVSA-N
MW364.43 g/mol
LogP1.61
Rot. Bonds7

About (2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol

(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol (PubChem CID 31688819) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is (2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
PubChem CID31688819
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@H](O)CN2CCN(c3nccs3)CC2)c1
InChIInChI=1S/C16H20N4O4S/c21-14(12-24-15-3-1-2-13(10-15)20(22)23)11-18-5-7-19(8-6-18)16-17-4-9-25-16/h1-4,9-10,14,21H,5-8,11-12H2/t14-/m1/s1
InChIKeyXXDUNVOFRHZYKZ-CQSZACIVSA-N
XLogP1.61
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
(2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 100683014
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479
1-(4-phenylphenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 51312086
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one
CID 47021746
4-[4-[2-hydroxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propoxy]phenyl]butan-2-one
CID 51338359
1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 111543563
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 7998318

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol (CID 31688819) is (2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol is O=[N+]([O-])c1cccc(OC[C@H](O)CN2CCN(c3nccs3)CC2)c1.
What is the InChIKey of (2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol?
The InChIKey is XXDUNVOFRHZYKZ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N4O4S/c21-14(12-24-15-3-1-2-13(10-15)20(22)23)11-18-5-7-19(8-6-18)16-17-4-9-25-16/h1-4,9-10,14,21H,5-8,11-12H2/t14-/m1/s1.
What are the key properties of (2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol?
(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol has a molecular weight of 364.43 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 31688819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).