5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide

C23H22N4O4S — CID 1423840

IUPAC5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C23H22N4O4S/c28-22(21-12-11-20(31-21)16-7-6-8-17(15-16)27(29)30)25-23(32)24-18-9-2-3-10-19(18)26-13-4-1-5-14-26/h2-3,6-12,15H,1,4-5,13-14H2,(H2,24,25,28,32)
InChIKeyPBTZDKNKXRSZPM-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.97
Rot. Bonds5

About 5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide

5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 1423840) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide
PubChem CID1423840
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C23H22N4O4S/c28-22(21-12-11-20(31-21)16-7-6-8-17(15-16)27(29)30)25-23(32)24-18-9-2-3-10-19(18)26-13-4-1-5-14-26/h2-3,6-12,15H,1,4-5,13-14H2,(H2,24,25,28,32)
InChIKeyPBTZDKNKXRSZPM-UHFFFAOYSA-N
XLogP4.97
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide (CID 1423840) is 5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is PBTZDKNKXRSZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c28-22(21-12-11-20(31-21)16-7-6-8-17(15-16)27(29)30)25-23(32)24-18-9-2-3-10-19(18)26-13-4-1-5-14-26/h2-3,6-12,15H,1,4-5,13-14H2,(H2,24,25,28,32).
What are the key properties of 5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide?
5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 450.52 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 5-(3-nitrophenyl)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 1423840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).