(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C17H19N3O3S — CID 9273216

IUPAC(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)s1
InChIInChI=1S/C17H19N3O3S/c1-12-11-16(13(2)24-12)17(21)19-9-7-18(8-10-19)14-3-5-15(6-4-14)20(22)23/h3-6,11H,7-10H2,1-2H3
InChIKeyRHBLJVHAYHAOCK-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.24
Rot. Bonds3

About (2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 9273216) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID9273216
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)s1
InChIInChI=1S/C17H19N3O3S/c1-12-11-16(13(2)24-12)17(21)19-9-7-18(8-10-19)14-3-5-15(6-4-14)20(22)23/h3-6,11H,7-10H2,1-2H3
InChIKeyRHBLJVHAYHAOCK-UHFFFAOYSA-N
XLogP3.24
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethylthiophen-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9207325
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 60550689
[2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2931335
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46374537
[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4234623
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 9273216) is (2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)s1.
What is the InChIKey of (2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is RHBLJVHAYHAOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-12-11-16(13(2)24-12)17(21)19-9-7-18(8-10-19)14-3-5-15(6-4-14)20(22)23/h3-6,11H,7-10H2,1-2H3.
What are the key properties of (2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 345.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9273216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).