N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide

C19H19FN4O4S — CID 37444746

IUPACN-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN4O4S/c20-14-1-3-15(4-2-14)21-19(26)23-11-9-22(10-12-23)18(25)13-29-17-7-5-16(6-8-17)24(27)28/h1-8H,9-13H2,(H,21,26)
InChIKeyUJLMDKLAWPIPTH-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.20
Rot. Bonds5

About N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide

N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide (PubChem CID 37444746) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide
PubChem CID37444746
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC NameN-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN4O4S/c20-14-1-3-15(4-2-14)21-19(26)23-11-9-22(10-12-23)18(25)13-29-17-7-5-16(6-8-17)24(27)28/h1-8H,9-13H2,(H,21,26)
InChIKeyUJLMDKLAWPIPTH-UHFFFAOYSA-N
XLogP3.20
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.20
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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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
N-(4-fluorophenyl)-3-(4-nitrophenyl)sulfanylpropanamide
CID 926005
1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43391770
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248
4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443463
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 55845220
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60706130

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide (CID 37444746) is N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide is O=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide?
The InChIKey is UJLMDKLAWPIPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c20-14-1-3-15(4-2-14)21-19(26)23-11-9-22(10-12-23)18(25)13-29-17-7-5-16(6-8-17)24(27)28/h1-8H,9-13H2,(H,21,26).
What are the key properties of N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide?
N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide is sourced from PubChem (CID 37444746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).