N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline

C26H25N5O2S — CID 4282856

IUPACN-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(c3nc(-c4cccc5ccccc45)cs3)CC2)cc1NC1CC1
InChIInChI=1S/C26H25N5O2S/c32-31(33)25-11-10-20(16-23(25)27-19-8-9-19)29-12-14-30(15-13-29)26-28-24(17-34-26)22-7-3-5-18-4-1-2-6-21(18)22/h1-7,10-11,16-17,19,27H,8-9,12-15H2
InChIKeyTWNKOLPZRZJTJK-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.77
Rot. Bonds6

About N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline

N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline (PubChem CID 4282856) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline.

Molecular Properties

Compound NameN-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline
PubChem CID4282856
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC NameN-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(c3nc(-c4cccc5ccccc45)cs3)CC2)cc1NC1CC1
InChIInChI=1S/C26H25N5O2S/c32-31(33)25-11-10-20(16-23(25)27-19-8-9-19)29-12-14-30(15-13-29)26-28-24(17-34-26)22-7-3-5-18-4-1-2-6-21(18)22/h1-7,10-11,16-17,19,27H,8-9,12-15H2
InChIKeyTWNKOLPZRZJTJK-UHFFFAOYSA-N
XLogP5.77
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7123175
1-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 630762
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 17324348
naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2933750
5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
CID 2979335
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2980715
5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 40785086
4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline
CID 162531108
2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline
CID 7111564
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline?
The IUPAC name of N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline (CID 4282856) is N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline.
What is the SMILES notation for N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline?
The canonical SMILES for N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4cccc5ccccc45)cs3)CC2)cc1NC1CC1.
What is the InChIKey of N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline?
The InChIKey is TWNKOLPZRZJTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c32-31(33)25-11-10-20(16-23(25)27-19-8-9-19)29-12-14-30(15-13-29)26-28-24(17-34-26)22-7-3-5-18-4-1-2-6-21(18)22/h1-7,10-11,16-17,19,27H,8-9,12-15H2.
What are the key properties of N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline?
N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline has a molecular weight of 471.59 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[4-(4-naphthalen-1-yl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitroaniline is sourced from PubChem (CID 4282856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).