(3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone

C20H18N4O3S — CID 1447393

IUPAC(3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C20H18N4O3S/c25-19(16-7-4-8-17(13-16)24(26)27)22-9-11-23(12-10-22)20-21-18(14-28-20)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2
InChIKeyUZBZFYIOHDJAOX-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.68
Rot. Bonds4

About (3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone

(3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 1447393) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is (3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
PubChem CID1447393
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name(3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C20H18N4O3S/c25-19(16-7-4-8-17(13-16)24(26)27)22-9-11-23(12-10-22)20-21-18(14-28-20)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2
InChIKeyUZBZFYIOHDJAOX-UHFFFAOYSA-N
XLogP3.68
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.68
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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Related Compounds

(3,4-difluorophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 1447469
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 2922172
(3-fluorophenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone
CID 133371062
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid
CID 79156493
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 41115721
4-phenyl-2-(4-prop-1-en-2-ylpiperazin-1-yl)-1,3-thiazole
CID 163418785
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 7292567
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone (CID 1447393) is (3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc(-c3ccccc3)cs2)CC1.
What is the InChIKey of (3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is UZBZFYIOHDJAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c25-19(16-7-4-8-17(13-16)24(26)27)22-9-11-23(12-10-22)20-21-18(14-28-20)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2.
What are the key properties of (3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone?
(3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 394.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 1447393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).