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

C21H22N4O3S — CID 2742092

IUPAC2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole
SMILESCOc1ccccc1N1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1
InChIInChI=1S/C21H22N4O3S/c1-28-20-5-3-2-4-19(20)24-12-10-23(11-13-24)14-21-22-18(15-29-21)16-6-8-17(9-7-16)25(26)27/h2-9,15H,10-14H2,1H3
InChIKeyFDDRKNCIEYXGJX-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.05
Rot. Bonds6

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

2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole (PubChem CID 2742092) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole
PubChem CID2742092
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole
SMILESCOc1ccccc1N1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1
InChIInChI=1S/C21H22N4O3S/c1-28-20-5-3-2-4-19(20)24-12-10-23(11-13-24)14-21-22-18(15-29-21)16-6-8-17(9-7-16)25(26)27/h2-9,15H,10-14H2,1H3
InChIKeyFDDRKNCIEYXGJX-UHFFFAOYSA-N
XLogP4.05
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole (CID 2742092) is 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole is COc1ccccc1N1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole?
The InChIKey is FDDRKNCIEYXGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-28-20-5-3-2-4-19(20)24-12-10-23(11-13-24)14-21-22-18(15-29-21)16-6-8-17(9-7-16)25(26)27/h2-9,15H,10-14H2,1H3.
What are the key properties of 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole?
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole has a molecular weight of 410.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-(4-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 2742092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).