N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide

C21H20ClN3O3 — CID 165071544

IUPACN-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide
SMILESCc1cc(OCC(=O)NC23CC(Nc4nc5ccccc5o4)(C2)C3)ccc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-13-8-14(6-7-15(13)22)27-9-18(26)24-20-10-21(11-20,12-20)25-19-23-16-4-2-3-5-17(16)28-19/h2-8H,9-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyIACGMVXSKNBFJG-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.07
Rot. Bonds6

About N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide

N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide (PubChem CID 165071544) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide
PubChem CID165071544
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide
SMILESCc1cc(OCC(=O)NC23CC(Nc4nc5ccccc5o4)(C2)C3)ccc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-13-8-14(6-7-15(13)22)27-9-18(26)24-20-10-21(11-20,12-20)25-19-23-16-4-2-3-5-17(16)28-19/h2-8H,9-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyIACGMVXSKNBFJG-UHFFFAOYSA-N
XLogP4.07
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide with MolForge

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Related Compounds

1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one
CID 159422064
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1364375
N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-b]pyrazine-2-carboxamide
CID 160801845
2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 160790461
N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide
CID 158400664
N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-phenylpyridine-2-carboxamide
CID 157221769
(3R)-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 163542605
2-(4-chloro-3-methylphenoxy)-N-[3-[(6-morpholin-4-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 165016879
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610575
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
CID 65450765
3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 159517030

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide (CID 165071544) is N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide is Cc1cc(OCC(=O)NC23CC(Nc4nc5ccccc5o4)(C2)C3)ccc1Cl.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The InChIKey is IACGMVXSKNBFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-13-8-14(6-7-15(13)22)27-9-18(26)24-20-10-21(11-20,12-20)25-19-23-16-4-2-3-5-17(16)28-19/h2-8H,9-12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide?
N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide has a molecular weight of 397.86 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide is sourced from PubChem (CID 165071544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).