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

C16H17N3O3S — CID 47041945

IUPAC(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)s1
InChIInChI=1S/C16H17N3O3S/c1-12-5-6-15(23-12)16(20)18-9-7-17(8-10-18)13-3-2-4-14(11-13)19(21)22/h2-6,11H,7-10H2,1H3
InChIKeyMMYOCEZKGPWYLJ-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.93
Rot. Bonds3

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

(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 47041945) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
PubChem CID47041945
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)s1
InChIInChI=1S/C16H17N3O3S/c1-12-5-6-15(23-12)16(20)18-9-7-17(8-10-18)13-3-2-4-14(11-13)19(21)22/h2-6,11H,7-10H2,1H3
InChIKeyMMYOCEZKGPWYLJ-UHFFFAOYSA-N
XLogP2.93
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
(2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041970
2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 120669832
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 136518800
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxamide
CID 133313979
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133288465
[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 55742539
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337

Frequently Asked Questions

What is the IUPAC name of (5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone (CID 47041945) is (5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)s1.
What is the InChIKey of (5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is MMYOCEZKGPWYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-12-5-6-15(23-12)16(20)18-9-7-17(8-10-18)13-3-2-4-14(11-13)19(21)22/h2-6,11H,7-10H2,1H3.
What are the key properties of (5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 331.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 47041945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).