N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide

C21H22ClN3O3 — CID 25331779

IUPACN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)C[C@@H]2OC(=O)c3ccccc32)CC1
InChIInChI=1S/C21H22ClN3O3/c1-24-8-10-25(11-9-24)18-7-6-14(22)12-17(18)23-20(26)13-19-15-4-2-3-5-16(15)21(27)28-19/h2-7,12,19H,8-11,13H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeySQOJLHKDZPZDPL-IBGZPJMESA-N
MW399.88 g/mol
LogP3.33
Rot. Bonds4

About N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide (PubChem CID 25331779) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
PubChem CID25331779
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)C[C@@H]2OC(=O)c3ccccc32)CC1
InChIInChI=1S/C21H22ClN3O3/c1-24-8-10-25(11-9-24)18-7-6-14(22)12-17(18)23-20(26)13-19-15-4-2-3-5-16(15)21(27)28-19/h2-7,12,19H,8-11,13H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeySQOJLHKDZPZDPL-IBGZPJMESA-N
XLogP3.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide (CID 25331779) is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide is CN1CCN(c2ccc(Cl)cc2NC(=O)C[C@@H]2OC(=O)c3ccccc32)CC1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
The InChIKey is SQOJLHKDZPZDPL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-24-8-10-25(11-9-24)18-7-6-14(22)12-17(18)23-20(26)13-19-15-4-2-3-5-16(15)21(27)28-19/h2-7,12,19H,8-11,13H2,1H3,(H,23,26)/t19-/m0/s1.
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide has a molecular weight of 399.88 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide is sourced from PubChem (CID 25331779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).