N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide

C24H32N4O3S — CID 55662841

IUPACN-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1cccc(N2CCN(CCC(C)NC(=O)C(C)Sc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C24H32N4O3S/c1-18-5-4-6-22(17-18)27-15-13-26(14-16-27)12-11-19(2)25-24(29)20(3)32-23-9-7-21(8-10-23)28(30)31/h4-10,17,19-20H,11-16H2,1-3H3,(H,25,29)
InChIKeyKUMZVQGDIVNMAL-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.10
Rot. Bonds9

About N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 55662841) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID55662841
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1cccc(N2CCN(CCC(C)NC(=O)C(C)Sc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C24H32N4O3S/c1-18-5-4-6-22(17-18)27-15-13-26(14-16-27)12-11-19(2)25-24(29)20(3)32-23-9-7-21(8-10-23)28(30)31/h4-10,17,19-20H,11-16H2,1-3H3,(H,25,29)
InChIKeyKUMZVQGDIVNMAL-UHFFFAOYSA-N
XLogP4.10
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.10
H-Bond Donors ≤ 51
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'}

Analyze N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide 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-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline
CID 55680864
3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
CID 55662809
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55662691
trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide
CID 36635694
3-(3-methylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662778
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 55662630
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
5-(methoxymethyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]furan-2-carboxamide
CID 78868715
4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide
CID 55682100
2-(4-nitrophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446039
1-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-oxoquinoline-4-carboxamide
CID 55762459
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]acetamide
CID 60501653

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 55662841) is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide is Cc1cccc(N2CCN(CCC(C)NC(=O)C(C)Sc3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is KUMZVQGDIVNMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-18-5-4-6-22(17-18)27-15-13-26(14-16-27)12-11-19(2)25-24(29)20(3)32-23-9-7-21(8-10-23)28(30)31/h4-10,17,19-20H,11-16H2,1-3H3,(H,25,29).
What are the key properties of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 456.61 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 55662841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).