4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole

C14H16N4O2S — CID 63332999

IUPAC4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(CN3CCNCC3)n2)cc1
InChIInChI=1S/C14H16N4O2S/c19-18(20)12-3-1-11(2-4-12)13-10-21-14(16-13)9-17-7-5-15-6-8-17/h1-4,10,15H,5-9H2
InChIKeyXZHRBWFURCVARG-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.12
Rot. Bonds4

About 4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole

4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole (PubChem CID 63332999) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole
PubChem CID63332999
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(CN3CCNCC3)n2)cc1
InChIInChI=1S/C14H16N4O2S/c19-18(20)12-3-1-11(2-4-12)13-10-21-14(16-13)9-17-7-5-15-6-8-17/h1-4,10,15H,5-9H2
InChIKeyXZHRBWFURCVARG-UHFFFAOYSA-N
XLogP2.12
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole (CID 63332999) is 4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole is O=[N+]([O-])c1ccc(-c2csc(CN3CCNCC3)n2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole?
The InChIKey is XZHRBWFURCVARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-18(20)12-3-1-11(2-4-12)13-10-21-14(16-13)9-17-7-5-15-6-8-17/h1-4,10,15H,5-9H2.
What are the key properties of 4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole?
4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole has a molecular weight of 304.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 63332999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).