2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole

C17H22N4O2S — CID 122143737

IUPAC2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole
SMILESCc1ccc(CN2CCN(C(C)c3nccs3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O2S/c1-13-3-4-15(11-16(13)21(22)23)12-19-6-8-20(9-7-19)14(2)17-18-5-10-24-17/h3-5,10-11,14H,6-9,12H2,1-2H3
InChIKeyWBTCWOIWSZSELZ-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.24
Rot. Bonds5

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

2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole (PubChem CID 122143737) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole
PubChem CID122143737
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole
SMILESCc1ccc(CN2CCN(C(C)c3nccs3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O2S/c1-13-3-4-15(11-16(13)21(22)23)12-19-6-8-20(9-7-19)14(2)17-18-5-10-24-17/h3-5,10-11,14H,6-9,12H2,1-2H3
InChIKeyWBTCWOIWSZSELZ-UHFFFAOYSA-N
XLogP3.24
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
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 2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole?
The IUPAC name of 2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole (CID 122143737) is 2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole is Cc1ccc(CN2CCN(C(C)c3nccs3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole?
The InChIKey is WBTCWOIWSZSELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13-3-4-15(11-16(13)21(22)23)12-19-6-8-20(9-7-19)14(2)17-18-5-10-24-17/h3-5,10-11,14H,6-9,12H2,1-2H3.
What are the key properties of 2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole?
2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole has a molecular weight of 346.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 122143737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).