3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide

C24H25ClN4O3S — CID 70694777

IUPAC3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C24H25ClN4O3S/c25-20-8-6-18(7-9-20)14-27(17-22-10-11-23(33-22)29(31)32)15-19-12-13-28(16-19)24(30)26-21-4-2-1-3-5-21/h1-11,19H,12-17H2,(H,26,30)
InChIKeyGTVODJKJZCFONR-UHFFFAOYSA-N
MW485.01 g/mol
LogP5.87
Rot. Bonds8

About 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide

3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide (PubChem CID 70694777) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide
PubChem CID70694777
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Name3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C24H25ClN4O3S/c25-20-8-6-18(7-9-20)14-27(17-22-10-11-23(33-22)29(31)32)15-19-12-13-28(16-19)24(30)26-21-4-2-1-3-5-21/h1-11,19H,12-17H2,(H,26,30)
InChIKeyGTVODJKJZCFONR-UHFFFAOYSA-N
XLogP5.87
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.01
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide?
The IUPAC name of 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide (CID 70694777) is 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide is O=C(Nc1ccccc1)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1.
What is the InChIKey of 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide?
The InChIKey is GTVODJKJZCFONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c25-20-8-6-18(7-9-20)14-27(17-22-10-11-23(33-22)29(31)32)15-19-12-13-28(16-19)24(30)26-21-4-2-1-3-5-21/h1-11,19H,12-17H2,(H,26,30).
What are the key properties of 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide?
3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide has a molecular weight of 485.01 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 70694777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).