[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone

C23H24N4O3S — CID 41186685

IUPAC[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESC[C@H](Nc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C23H24N4O3S/c1-17(18-6-3-2-4-7-18)24-20-16-19(9-10-21(20)27(29)30)25-11-13-26(14-12-25)23(28)22-8-5-15-31-22/h2-10,15-17,24H,11-14H2,1H3/t17-/m0/s1
InChIKeyGSLIMICPXQCGEV-KRWDZBQOSA-N
MW436.54 g/mol
LogP4.79
Rot. Bonds6

About [4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 41186685) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is [4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID41186685
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESC[C@H](Nc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C23H24N4O3S/c1-17(18-6-3-2-4-7-18)24-20-16-19(9-10-21(20)27(29)30)25-11-13-26(14-12-25)23(28)22-8-5-15-31-22/h2-10,15-17,24H,11-14H2,1H3/t17-/m0/s1
InChIKeyGSLIMICPXQCGEV-KRWDZBQOSA-N
XLogP4.79
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
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 [4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

1-[4-[4-nitro-3-[[(1R)-1-phenylethyl]amino]phenyl]piperazin-1-yl]propan-1-one
CID 7124481
(4-ethylphenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2943108
(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 40994648
(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 41140902
(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 3285063
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
CID 2906270
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 58707294
5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 2906354
5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 40733521

Frequently Asked Questions

What is the IUPAC name of [4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 41186685) is [4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone is C[C@H](Nc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is GSLIMICPXQCGEV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-17(18-6-3-2-4-7-18)24-20-16-19(9-10-21(20)27(29)30)25-11-13-26(14-12-25)23(28)22-8-5-15-31-22/h2-10,15-17,24H,11-14H2,1H3/t17-/m0/s1.
What are the key properties of [4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 436.54 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 41186685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).