N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C26H28N6O2 — CID 71573942

IUPACN-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1cccc2nonc12
InChIInChI=1S/C26H28N6O2/c1-18-6-11-21(16-24(18)28-22-4-3-5-23-25(22)30-34-29-23)27-26(33)20-9-7-19(8-10-20)17-32-14-12-31(2)13-15-32/h3-11,16,28H,12-15,17H2,1-2H3,(H,27,33)
InChIKeyDXIJRSKEHPDPDT-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.27
Rot. Bonds6

About N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 71573942) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID71573942
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC NameN-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1cccc2nonc12
InChIInChI=1S/C26H28N6O2/c1-18-6-11-21(16-24(18)28-22-4-3-5-23-25(22)30-34-29-23)27-26(33)20-9-7-19(8-10-20)17-32-14-12-31(2)13-15-32/h3-11,16,28H,12-15,17H2,1-2H3,(H,27,33)
InChIKeyDXIJRSKEHPDPDT-UHFFFAOYSA-N
XLogP4.27
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 71573942) is N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1cccc2nonc12.
What is the InChIKey of N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is DXIJRSKEHPDPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-18-6-11-21(16-24(18)28-22-4-3-5-23-25(22)30-34-29-23)27-26(33)20-9-7-19(8-10-20)17-32-14-12-31(2)13-15-32/h3-11,16,28H,12-15,17H2,1-2H3,(H,27,33).
What are the key properties of N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 456.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,1,3-benzoxadiazol-4-ylamino)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 71573942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).