N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide

C22H25N5O4S — CID 5156188

IUPACN-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccccc1
InChIInChI=1S/C22H25N5O4S/c28-21(17-4-2-1-3-5-17)23-22(32)26-10-8-24(9-11-26)18-6-7-19(27(29)30)20(16-18)25-12-14-31-15-13-25/h1-7,16H,8-15H2,(H,23,28,32)
InChIKeyBUFGCLZUHJOGRK-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.27
Rot. Bonds4

About N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide

N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 5156188) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound NameN-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
PubChem CID5156188
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccccc1
InChIInChI=1S/C22H25N5O4S/c28-21(17-4-2-1-3-5-17)23-22(32)26-10-8-24(9-11-26)18-6-7-19(27(29)30)20(16-18)25-12-14-31-15-13-25/h1-7,16H,8-15H2,(H,23,28,32)
InChIKeyBUFGCLZUHJOGRK-UHFFFAOYSA-N
XLogP2.27
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide 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-iodo-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3319012
N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 5104311
3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 4041101
3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3939411
5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide
CID 17314142
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 4282035
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17317520
5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide
CID 4234447
5-(3-chlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide
CID 3333747
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide (CID 5156188) is N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide is O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccccc1.
What is the InChIKey of N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is BUFGCLZUHJOGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c28-21(17-4-2-1-3-5-17)23-22(32)26-10-8-24(9-11-26)18-6-7-19(27(29)30)20(16-18)25-12-14-31-15-13-25/h1-7,16H,8-15H2,(H,23,28,32).
What are the key properties of N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 455.54 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 5156188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).