N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C27H29N5O2 — CID 44580778

IUPACN-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2c(N)noc2c1
InChIInChI=1S/C27H29N5O2/c1-18-3-9-22(16-24(18)21-8-10-23-25(15-21)34-30-26(23)28)29-27(33)20-6-4-19(5-7-20)17-32-13-11-31(2)12-14-32/h3-10,15-16H,11-14,17H2,1-2H3,(H2,28,30)(H,29,33)
InChIKeyBGLPZSPBYFJHQQ-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.39
Rot. Bonds5

About N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 44580778) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID44580778
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC NameN-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2c(N)noc2c1
InChIInChI=1S/C27H29N5O2/c1-18-3-9-22(16-24(18)21-8-10-23-25(15-21)34-30-26(23)28)29-27(33)20-6-4-19(5-7-20)17-32-13-11-31(2)12-14-32/h3-10,15-16H,11-14,17H2,1-2H3,(H2,28,30)(H,29,33)
InChIKeyBGLPZSPBYFJHQQ-UHFFFAOYSA-N
XLogP4.39
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 44580778) is N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2c(N)noc2c1.
What is the InChIKey of N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is BGLPZSPBYFJHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-18-3-9-22(16-24(18)21-8-10-23-25(15-21)34-30-26(23)28)29-27(33)20-6-4-19(5-7-20)17-32-13-11-31(2)12-14-32/h3-10,15-16H,11-14,17H2,1-2H3,(H2,28,30)(H,29,33).
What are the key properties of N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 455.56 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-1,2-benzoxazol-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 44580778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).