N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

C23H26ClN5O3S — CID 2967198

IUPACN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H26ClN5O3S/c24-17-7-6-8-18(21(17)28-13-4-5-14-28)25-23(33)26-22(30)16-9-10-19(20(15-16)29(31)32)27-11-2-1-3-12-27/h6-10,15H,1-5,11-14H2,(H2,25,26,30,33)
InChIKeyDKFPKZRVBBFJQR-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.97
Rot. Bonds5

About N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 2967198) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID2967198
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H26ClN5O3S/c24-17-7-6-8-18(21(17)28-13-4-5-14-28)25-23(33)26-22(30)16-9-10-19(20(15-16)29(31)32)27-11-2-1-3-12-27/h6-10,15H,1-5,11-14H2,(H2,25,26,30,33)
InChIKeyDKFPKZRVBBFJQR-UHFFFAOYSA-N
XLogP4.97
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.97
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43914831
N-[(2-chloro-3-pyridinyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17018388
N-(3-chloro-2-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2972706
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
CID 17114122
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17115682
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17115685

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 2967198) is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is DKFPKZRVBBFJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c24-17-7-6-8-18(21(17)28-13-4-5-14-28)25-23(33)26-22(30)16-9-10-19(20(15-16)29(31)32)27-11-2-1-3-12-27/h6-10,15H,1-5,11-14H2,(H2,25,26,30,33).
What are the key properties of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 488.01 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 2967198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).