2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide

C25H32FN5O2 — CID 155168833

IUPAC2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
SMILESCc1cc(-c2nc3cc(F)ccc3o2)ccc1NC(=O)CN1CCN(CCCN(C)C)CC1
InChIInChI=1S/C25H32FN5O2/c1-18-15-19(25-28-22-16-20(26)6-8-23(22)33-25)5-7-21(18)27-24(32)17-31-13-11-30(12-14-31)10-4-9-29(2)3/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,27,32)
InChIKeyWXZLXTVXWZNMNM-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.45
Rot. Bonds8

About 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide

2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide (PubChem CID 155168833) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
PubChem CID155168833
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
SMILESCc1cc(-c2nc3cc(F)ccc3o2)ccc1NC(=O)CN1CCN(CCCN(C)C)CC1
InChIInChI=1S/C25H32FN5O2/c1-18-15-19(25-28-22-16-20(26)6-8-23(22)33-25)5-7-21(18)27-24(32)17-31-13-11-30(12-14-31)10-4-9-29(2)3/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,27,32)
InChIKeyWXZLXTVXWZNMNM-UHFFFAOYSA-N
XLogP3.45
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide?
The IUPAC name of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide (CID 155168833) is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide.
What is the SMILES notation for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide?
The canonical SMILES for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide is Cc1cc(-c2nc3cc(F)ccc3o2)ccc1NC(=O)CN1CCN(CCCN(C)C)CC1.
What is the InChIKey of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide?
The InChIKey is WXZLXTVXWZNMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-18-15-19(25-28-22-16-20(26)6-8-23(22)33-25)5-7-21(18)27-24(32)17-31-13-11-30(12-14-31)10-4-9-29(2)3/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,27,32).
What are the key properties of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide?
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide has a molecular weight of 453.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[4-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide is sourced from PubChem (CID 155168833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).