[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

C23H29N3O3S — CID 46664498

IUPAC[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(SCCC(C)C)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C23H29N3O3S/c1-17(2)9-14-30-22-8-7-19(16-21(22)26(28)29)23(27)25-12-10-24(11-13-25)20-6-4-5-18(3)15-20/h4-8,15-17H,9-14H2,1-3H3
InChIKeyJAGRHIZSBUYCQX-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.00
Rot. Bonds7

About [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 46664498) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID46664498
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(SCCC(C)C)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C23H29N3O3S/c1-17(2)9-14-30-22-8-7-19(16-21(22)26(28)29)23(27)25-12-10-24(11-13-25)20-6-4-5-18(3)15-20/h4-8,15-17H,9-14H2,1-3H3
InChIKeyJAGRHIZSBUYCQX-UHFFFAOYSA-N
XLogP5.00
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.00
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-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)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-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401705
[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767115
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 56503432
[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568356
4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide
CID 55708830
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 119632528
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 18270766
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 46664498) is [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc(SCCC(C)C)c([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is JAGRHIZSBUYCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-17(2)9-14-30-22-8-7-19(16-21(22)26(28)29)23(27)25-12-10-24(11-13-25)20-6-4-5-18(3)15-20/h4-8,15-17H,9-14H2,1-3H3.
What are the key properties of [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 427.57 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46664498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).