N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C22H24ClN5O4S — CID 2972421

IUPACN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24ClN5O4S/c23-16-4-3-5-17(20(16)27-8-1-2-9-27)24-22(33)25-21(29)15-6-7-18(19(14-15)28(30)31)26-10-12-32-13-11-26/h3-7,14H,1-2,8-13H2,(H2,24,25,29,33)
InChIKeyHRKULTDXAUVEMS-UHFFFAOYSA-N
MW489.99 g/mol
LogP3.81
Rot. Bonds5

About N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 2972421) has the molecular formula C22H24ClN5O4S and a molecular weight of 489.99 g/mol. Its IUPAC name is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID2972421
Molecular FormulaC22H24ClN5O4S
Molecular Weight489.99 g/mol
Exact Mass489.12
IUPAC NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24ClN5O4S/c23-16-4-3-5-17(20(16)27-8-1-2-9-27)24-22(33)25-21(29)15-6-7-18(19(14-15)28(30)31)26-10-12-32-13-11-26/h3-7,14H,1-2,8-13H2,(H2,24,25,29,33)
InChIKeyHRKULTDXAUVEMS-UHFFFAOYSA-N
XLogP3.81
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 53.81
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
N-(3-chloro-2-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2972706
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43914831
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 3506525
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17177066
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314836
N-[(2-chloro-3-pyridinyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17018388
3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
CID 17114122
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116130
3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688204

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 2972421) is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is HRKULTDXAUVEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4S/c23-16-4-3-5-17(20(16)27-8-1-2-9-27)24-22(33)25-21(29)15-6-7-18(19(14-15)28(30)31)26-10-12-32-13-11-26/h3-7,14H,1-2,8-13H2,(H2,24,25,29,33).
What are the key properties of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 489.99 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 2972421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).