N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide

C20H18BrClN4O4 — CID 55838364

IUPACN-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(c2nc3cc(Cl)ccc3o2)CC1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C20H18BrClN4O4/c21-15-10-14(26(28)29)2-3-16(15)23-19(27)11-25-7-5-12(6-8-25)20-24-17-9-13(22)1-4-18(17)30-20/h1-4,9-10,12H,5-8,11H2,(H,23,27)
InChIKeyCOCASNODKAPJAP-UHFFFAOYSA-N
MW493.75 g/mol
LogP4.97
Rot. Bonds5

About N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide

N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide (PubChem CID 55838364) has the molecular formula C20H18BrClN4O4 and a molecular weight of 493.75 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide
PubChem CID55838364
Molecular FormulaC20H18BrClN4O4
Molecular Weight493.75 g/mol
Exact Mass492.02
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(c2nc3cc(Cl)ccc3o2)CC1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C20H18BrClN4O4/c21-15-10-14(26(28)29)2-3-16(15)23-19(27)11-25-7-5-12(6-8-25)20-24-17-9-13(22)1-4-18(17)30-20/h1-4,9-10,12H,5-8,11H2,(H,23,27)
InChIKeyCOCASNODKAPJAP-UHFFFAOYSA-N
XLogP4.97
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.75
LogP ≤ 54.97
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'}

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Related Compounds

2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 55837853
N-(2-bromo-4-nitrophenyl)-2-piperidin-1-ylacetamide
CID 2946043
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 78900883
3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 56525283
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 55354137
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47089265
3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028708
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-phenylphenyl)acetamide
CID 55354087
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 51124820
3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 56525206
N-(2-bromo-4-nitrophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33069844
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 55837595

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide (CID 55838364) is N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide is O=C(CN1CCC(c2nc3cc(Cl)ccc3o2)CC1)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide?
The InChIKey is COCASNODKAPJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O4/c21-15-10-14(26(28)29)2-3-16(15)23-19(27)11-25-7-5-12(6-8-25)20-24-17-9-13(22)1-4-18(17)30-20/h1-4,9-10,12H,5-8,11H2,(H,23,27).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide?
N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide has a molecular weight of 493.75 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 55838364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).