2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide

C23H22ClN5O5 — CID 134063468

IUPAC2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide
SMILESCc1cc(CN2CCN(C(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)on1
InChIInChI=1S/C23H22ClN5O5/c1-15-12-17(34-26-15)14-27-8-10-28(11-9-27)23(31)19-4-2-3-5-21(19)25-22(30)18-7-6-16(29(32)33)13-20(18)24/h2-7,12-13H,8-11,14H2,1H3,(H,25,30)
InChIKeyRYDQLHBZDJMHCO-UHFFFAOYSA-N
MW483.91 g/mol
LogP3.75
Rot. Bonds6

About 2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide

2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide (PubChem CID 134063468) has the molecular formula C23H22ClN5O5 and a molecular weight of 483.91 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide
PubChem CID134063468
Molecular FormulaC23H22ClN5O5
Molecular Weight483.91 g/mol
Exact Mass483.13
IUPAC Name2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide
SMILESCc1cc(CN2CCN(C(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)on1
InChIInChI=1S/C23H22ClN5O5/c1-15-12-17(34-26-15)14-27-8-10-28(11-9-27)23(31)19-4-2-3-5-21(19)25-22(30)18-7-6-16(29(32)33)13-20(18)24/h2-7,12-13H,8-11,14H2,1H3,(H,25,30)
InChIKeyRYDQLHBZDJMHCO-UHFFFAOYSA-N
XLogP3.75
TPSA121.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 53.75
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

2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide
CID 37264034
2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide
CID 24675826
2-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-5-nitrobenzamide
CID 4676090
2-chloro-N-[2-(3-hydroxypiperidine-1-carbonyl)phenyl]-4-nitrobenzamide
CID 78837706
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 33198749
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31056624
(2-methoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 34555816
2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 3752106
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
2-methyl-N-[2-(morpholine-4-carbonyl)phenyl]-5-nitrobenzamide
CID 60596512
(3,4-dichlorophenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51269599

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide (CID 134063468) is 2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide is Cc1cc(CN2CCN(C(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)on1.
What is the InChIKey of 2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide?
The InChIKey is RYDQLHBZDJMHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O5/c1-15-12-17(34-26-15)14-27-8-10-28(11-9-27)23(31)19-4-2-3-5-21(19)25-22(30)18-7-6-16(29(32)33)13-20(18)24/h2-7,12-13H,8-11,14H2,1H3,(H,25,30).
What are the key properties of 2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide?
2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide has a molecular weight of 483.91 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 134063468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).