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

C23H21ClN4O4 — CID 55837853

IUPAC2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
SMILESCN1C(=O)c2ccc(NC(=O)CN3CCC(c4nc5cc(Cl)ccc5o4)CC3)cc2C1=O
InChIInChI=1S/C23H21ClN4O4/c1-27-22(30)16-4-3-15(11-17(16)23(27)31)25-20(29)12-28-8-6-13(7-9-28)21-26-18-10-14(24)2-5-19(18)32-21/h2-5,10-11,13H,6-9,12H2,1H3,(H,25,29)
InChIKeyBFUSGRUJYCKLEO-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.53
Rot. Bonds4

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

2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide (PubChem CID 55837853) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
PubChem CID55837853
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
SMILESCN1C(=O)c2ccc(NC(=O)CN3CCC(c4nc5cc(Cl)ccc5o4)CC3)cc2C1=O
InChIInChI=1S/C23H21ClN4O4/c1-27-22(30)16-4-3-15(11-17(16)23(27)31)25-20(29)12-28-8-6-13(7-9-28)21-26-18-10-14(24)2-5-19(18)32-21/h2-5,10-11,13H,6-9,12H2,1H3,(H,25,29)
InChIKeyBFUSGRUJYCKLEO-UHFFFAOYSA-N
XLogP3.53
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 78900883
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47089265
2-(4-aminopiperidin-1-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 119908193
N-(2-bromo-4-nitrophenyl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]acetamide
CID 55838364
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide;hydrochloride
CID 120775993
3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 56525283
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 55682272
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 16577327
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
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 55354137
N-(3-chloro-4-fluorophenyl)-2-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide
CID 121116640

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?
The IUPAC name of 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide (CID 55837853) is 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide.
What is the SMILES notation for 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?
The canonical SMILES for 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide is CN1C(=O)c2ccc(NC(=O)CN3CCC(c4nc5cc(Cl)ccc5o4)CC3)cc2C1=O.
What is the InChIKey of 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?
The InChIKey is BFUSGRUJYCKLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-27-22(30)16-4-3-15(11-17(16)23(27)31)25-20(29)12-28-8-6-13(7-9-28)21-26-18-10-14(24)2-5-19(18)32-21/h2-5,10-11,13H,6-9,12H2,1H3,(H,25,29).
What are the key properties of 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide has a molecular weight of 452.90 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide is sourced from PubChem (CID 55837853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).