2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

C22H25ClN4O4 — CID 25196005

IUPAC2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESCOCc1cc(N2CCN(CC(=O)Nc3ccc4[nH]c(=O)oc4c3)C[C@H]2C)ccc1Cl
InChIInChI=1S/C22H25ClN4O4/c1-14-11-26(7-8-27(14)17-4-5-18(23)15(9-17)13-30-2)12-21(28)24-16-3-6-19-20(10-16)31-22(29)25-19/h3-6,9-10,14H,7-8,11-13H2,1-2H3,(H,24,28)(H,25,29)/t14-/m1/s1
InChIKeyQDEXXXUXEPCLTR-CQSZACIVSA-N
MW444.92 g/mol
LogP3.07
Rot. Bonds6

About 2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (PubChem CID 25196005) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
PubChem CID25196005
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESCOCc1cc(N2CCN(CC(=O)Nc3ccc4[nH]c(=O)oc4c3)C[C@H]2C)ccc1Cl
InChIInChI=1S/C22H25ClN4O4/c1-14-11-26(7-8-27(14)17-4-5-18(23)15(9-17)13-30-2)12-21(28)24-16-3-6-19-20(10-16)31-22(29)25-19/h3-6,9-10,14H,7-8,11-13H2,1-2H3,(H,24,28)(H,25,29)/t14-/m1/s1
InChIKeyQDEXXXUXEPCLTR-CQSZACIVSA-N
XLogP3.07
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 58467534
2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 143766772
2-[1-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25257107
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
CID 110662078
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 98340125
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-sulfanylacetamide
CID 115166967
1-(3,4-dichlorophenyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
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2-[4-[(2E,4Z)-6-chloro-1-fluorohexa-2,4-dien-3-yl]piperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 143766615
2-[1-(4-fluorophenyl)piperidin-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25256884
2-[4-hydroxy-1-(4-propan-2-ylphenyl)piperidin-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 24809573
2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467513
N-(3-acetylphenyl)-2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 22199681

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The IUPAC name of 2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (CID 25196005) is 2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.
What is the SMILES notation for 2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The canonical SMILES for 2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is COCc1cc(N2CCN(CC(=O)Nc3ccc4[nH]c(=O)oc4c3)C[C@H]2C)ccc1Cl.
What is the InChIKey of 2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The InChIKey is QDEXXXUXEPCLTR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-14-11-26(7-8-27(14)17-4-5-18(23)15(9-17)13-30-2)12-21(28)24-16-3-6-19-20(10-16)31-22(29)25-19/h3-6,9-10,14H,7-8,11-13H2,1-2H3,(H,24,28)(H,25,29)/t14-/m1/s1.
What are the key properties of 2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide has a molecular weight of 444.92 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is sourced from PubChem (CID 25196005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).