5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide

C31H32N6O4S — CID 43914494

IUPAC5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C31H32N6O4S/c38-29(15-8-23-6-2-1-3-7-23)36-20-18-34(19-21-36)25-11-9-24(10-12-25)32-31(42)33-30(39)27-22-26(37(40)41)13-14-28(27)35-16-4-5-17-35/h1-3,6-15,22H,4-5,16-21H2,(H2,32,33,39,42)/b15-8+
InChIKeyFDMWGVWVKZMMNY-OVCLIPMQSA-N
MW584.70 g/mol
LogP4.68
Rot. Bonds7

About 5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide

5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 43914494) has the molecular formula C31H32N6O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is 5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide
PubChem CID43914494
Molecular FormulaC31H32N6O4S
Molecular Weight584.70 g/mol
Exact Mass584.22
IUPAC Name5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C31H32N6O4S/c38-29(15-8-23-6-2-1-3-7-23)36-20-18-34(19-21-36)25-11-9-24(10-12-25)32-31(42)33-30(39)27-22-26(37(40)41)13-14-28(27)35-16-4-5-17-35/h1-3,6-15,22H,4-5,16-21H2,(H2,32,33,39,42)/b15-8+
InChIKeyFDMWGVWVKZMMNY-OVCLIPMQSA-N
XLogP4.68
TPSA111.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 43914551
4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 28688268
2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913704
4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913925
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 43913870
2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 21170917
2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951924
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 43914593
3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913423
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 23096049
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide (CID 43914494) is 5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of 5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is FDMWGVWVKZMMNY-OVCLIPMQSA-N. The full InChI is InChI=1S/C31H32N6O4S/c38-29(15-8-23-6-2-1-3-7-23)36-20-18-34(19-21-36)25-11-9-24(10-12-25)32-31(42)33-30(39)27-22-26(37(40)41)13-14-28(27)35-16-4-5-17-35/h1-3,6-15,22H,4-5,16-21H2,(H2,32,33,39,42)/b15-8+.
What are the key properties of 5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide?
5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 584.70 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 43914494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).