4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide

C23H23N5O3S — CID 56554633

IUPAC4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(CSc2ccccn2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H23N5O3S/c29-23(25-19-5-3-4-18(16-19)17-32-22-6-1-2-11-24-22)27-14-12-26(13-15-27)20-7-9-21(10-8-20)28(30)31/h1-11,16H,12-15,17H2,(H,25,29)
InChIKeyOYDCISNSWAFJJU-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.64
Rot. Bonds6

About 4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide

4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide (PubChem CID 56554633) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide
PubChem CID56554633
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(CSc2ccccn2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H23N5O3S/c29-23(25-19-5-3-4-18(16-19)17-32-22-6-1-2-11-24-22)27-14-12-26(13-15-27)20-7-9-21(10-8-20)28(30)31/h1-11,16H,12-15,17H2,(H,25,29)
InChIKeyOYDCISNSWAFJJU-UHFFFAOYSA-N
XLogP4.64
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 56583638
4-(3-hydroxyphenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 78819250
4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27231869
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
(3aS,6aR)-2-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078667
N-[3-(hydroxymethyl)phenyl]-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 135144227
2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine
CID 2817767
N-(2-ethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3824217
2-chloro-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47002665
2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 56554792
2-(2-fluorophenyl)sulfanyl-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 52803481

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide (CID 56554633) is 4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1cccc(CSc2ccccn2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is OYDCISNSWAFJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c29-23(25-19-5-3-4-18(16-19)17-32-22-6-1-2-11-24-22)27-14-12-26(13-15-27)20-7-9-21(10-8-20)28(30)31/h1-11,16H,12-15,17H2,(H,25,29).
What are the key properties of 4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide?
4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 56554633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).