N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide

C20H21N7O5 — CID 6723730

IUPACN-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C20H21N7O5/c28-12-18(21-19(29)13-1-6-16-17(11-13)23-24-22-16)20(30)26-9-7-25(8-10-26)14-2-4-15(5-3-14)27(31)32/h1-6,11,18,28H,7-10,12H2,(H,21,29)(H,22,23,24)/t18-/m0/s1
InChIKeyZWENAABBJDIRGV-SFHVURJKSA-N
MW439.43 g/mol
LogP0.31
Rot. Bonds6

About N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide

N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 6723730) has the molecular formula C20H21N7O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
PubChem CID6723730
Molecular FormulaC20H21N7O5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC NameN-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C20H21N7O5/c28-12-18(21-19(29)13-1-6-16-17(11-13)23-24-22-16)20(30)26-9-7-25(8-10-26)14-2-4-15(5-3-14)27(31)32/h1-6,11,18,28H,7-10,12H2,(H,21,29)(H,22,23,24)/t18-/m0/s1
InChIKeyZWENAABBJDIRGV-SFHVURJKSA-N
XLogP0.31
TPSA157.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6416152
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 5164665
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 4660034
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 4191749
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6723715
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 6724603
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 4121954
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
CID 6723842
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide
CID 6722930
2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 3699668
N-[3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 23514979
4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide
CID 11406430

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide (CID 6723730) is N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide is O=C(N[C@@H](CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is ZWENAABBJDIRGV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N7O5/c28-12-18(21-19(29)13-1-6-16-17(11-13)23-24-22-16)20(30)26-9-7-25(8-10-26)14-2-4-15(5-3-14)27(31)32/h1-6,11,18,28H,7-10,12H2,(H,21,29)(H,22,23,24)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide?
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 6723730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).