2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole

C18H27N5O — CID 83949516

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole
SMILESCN1CCN(Cc2nc3cc(CN4CCNCC4)ccc3o2)CC1
InChIInChI=1S/C18H27N5O/c1-21-8-10-23(11-9-21)14-18-20-16-12-15(2-3-17(16)24-18)13-22-6-4-19-5-7-22/h2-3,12,19H,4-11,13-14H2,1H3
InChIKeyFGYPBCQWUYOMIJ-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.98
Rot. Bonds4

About 2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole

2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole (PubChem CID 83949516) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole
PubChem CID83949516
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole
SMILESCN1CCN(Cc2nc3cc(CN4CCNCC4)ccc3o2)CC1
InChIInChI=1S/C18H27N5O/c1-21-8-10-23(11-9-21)14-18-20-16-12-15(2-3-17(16)24-18)13-22-6-4-19-5-7-22/h2-3,12,19H,4-11,13-14H2,1H3
InChIKeyFGYPBCQWUYOMIJ-UHFFFAOYSA-N
XLogP0.98
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
L 697639
CID 60832
L 696229
CID 72352
L 696040
CID 131887
Benzoxazole, 2,2'-(1,2-ethenediyl)bis(5-methyl-
CID 5332173
2,5-Dimethylbenzoxazole
CID 21884
BI 99179
CID 51346964
3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 348698
4-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 350189
3-((7-Methyl-Benzoxazol-2-ylmethyl)amino)-5-ethyl-6-methlpyridin-2(1H)-one
CID 453443
2(1H)-Pyridinone, 5-ethyl-3-(((4-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454408
2(1H)-Pyridinone, 5-ethyl-3-(((7-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454411

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole (CID 83949516) is 2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole is CN1CCN(Cc2nc3cc(CN4CCNCC4)ccc3o2)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole?
The InChIKey is FGYPBCQWUYOMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-21-8-10-23(11-9-21)14-18-20-16-12-15(2-3-17(16)24-18)13-22-6-4-19-5-7-22/h2-3,12,19H,4-11,13-14H2,1H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole?
2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole has a molecular weight of 329.45 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 83949516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).