2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one

C18H20N4O3S — CID 84964342

IUPAC2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C18H20N4O3S/c1-14(26-17-4-2-16(3-5-17)22(24)25)18(23)21-12-10-20(11-13-21)15-6-8-19-9-7-15/h2-9,14H,10-13H2,1H3
InChIKeyPZJROTUFIPNRPC-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.82
Rot. Bonds5

About 2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one

2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 84964342) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID84964342
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C18H20N4O3S/c1-14(26-17-4-2-16(3-5-17)22(24)25)18(23)21-12-10-20(11-13-21)15-6-8-19-9-7-15/h2-9,14H,10-13H2,1H3
InChIKeyPZJROTUFIPNRPC-UHFFFAOYSA-N
XLogP2.82
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
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'}

Analyze 2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119517897
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 56786194
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78791450
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119410383
(2R)-1-piperidin-1-yl-2-pyridin-4-ylsulfanylpropan-1-one
CID 125142459
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 120655579
3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42735158
1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 71845715
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride
CID 119593855
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 55360129

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one (CID 84964342) is 2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is PZJROTUFIPNRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-14(26-17-4-2-16(3-5-17)22(24)25)18(23)21-12-10-20(11-13-21)15-6-8-19-9-7-15/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 372.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 84964342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).