(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone

C20H23N3O4S — CID 46464889

IUPAC(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIInChI=1S/C20H23N3O4S/c1-20(2,3)15-6-4-14(5-7-15)18(24)21-10-12-22(13-11-21)19(25)16-8-9-17(28-16)23(26)27/h4-9H,10-13H2,1-3H3
InChIKeyUFESQGAQASVOCF-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.55
Rot. Bonds3

About (4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone

(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 46464889) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
PubChem CID46464889
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIInChI=1S/C20H23N3O4S/c1-20(2,3)15-6-4-14(5-7-15)18(24)21-10-12-22(13-11-21)19(25)16-8-9-17(28-16)23(26)27/h4-9H,10-13H2,1-3H3
InChIKeyUFESQGAQASVOCF-UHFFFAOYSA-N
XLogP3.55
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.55
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 (4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)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

4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 46456024
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 46464753
[1-(4-chlorobenzoyl)piperidin-4-yl]-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456257
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 46456224
(4-tert-butylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 113074817
1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 46456227

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone (CID 46464889) is (4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is UFESQGAQASVOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-20(2,3)15-6-4-14(5-7-15)18(24)21-10-12-22(13-11-21)19(25)16-8-9-17(28-16)23(26)27/h4-9H,10-13H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone?
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 401.49 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46464889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).