N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide

C23H30N6O5 — CID 24572890

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide
SMILESCc1cc(NC(=O)CN2CCN(C(=O)c3ccc(N4CCCC(C)C4)c([N+](=O)[O-])c3)CC2)no1
InChIInChI=1S/C23H30N6O5/c1-16-4-3-7-28(14-16)19-6-5-18(13-20(19)29(32)33)23(31)27-10-8-26(9-11-27)15-22(30)24-21-12-17(2)34-25-21/h5-6,12-13,16H,3-4,7-11,14-15H2,1-2H3,(H,24,25,30)
InChIKeyDBVLQUQQTOPLDD-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.52
Rot. Bonds6

About N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide (PubChem CID 24572890) has the molecular formula C23H30N6O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide
PubChem CID24572890
Molecular FormulaC23H30N6O5
Molecular Weight470.53 g/mol
Exact Mass470.23
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide
SMILESCc1cc(NC(=O)CN2CCN(C(=O)c3ccc(N4CCCC(C)C4)c([N+](=O)[O-])c3)CC2)no1
InChIInChI=1S/C23H30N6O5/c1-16-4-3-7-28(14-16)19-6-5-18(13-20(19)29(32)33)23(31)27-10-8-26(9-11-27)15-22(30)24-21-12-17(2)34-25-21/h5-6,12-13,16H,3-4,7-11,14-15H2,1-2H3,(H,24,25,30)
InChIKeyDBVLQUQQTOPLDD-UHFFFAOYSA-N
XLogP2.52
TPSA125.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(5-methyl-1,2-oxazol-3-yl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7593740
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799516
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7901062
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 55975422
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854262
4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 8919608
4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 18150905

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide (CID 24572890) is N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide is Cc1cc(NC(=O)CN2CCN(C(=O)c3ccc(N4CCCC(C)C4)c([N+](=O)[O-])c3)CC2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide?
The InChIKey is DBVLQUQQTOPLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O5/c1-16-4-3-7-28(14-16)19-6-5-18(13-20(19)29(32)33)23(31)27-10-8-26(9-11-27)15-22(30)24-21-12-17(2)34-25-21/h5-6,12-13,16H,3-4,7-11,14-15H2,1-2H3,(H,24,25,30).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide has a molecular weight of 470.53 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 24572890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).