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

C24H31N5O2 — CID 155168835

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide
SMILESCN(C)CCCN1CCN(CC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C24H31N5O2/c1-27(2)12-5-13-28-14-16-29(17-15-28)18-23(30)25-20-10-8-19(9-11-20)24-26-21-6-3-4-7-22(21)31-24/h3-4,6-11H,5,12-18H2,1-2H3,(H,25,30)
InChIKeyIGQHSFSJOXMIFD-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.00
Rot. Bonds8

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

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide (PubChem CID 155168835) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide
PubChem CID155168835
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide
SMILESCN(C)CCCN1CCN(CC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C24H31N5O2/c1-27(2)12-5-13-28-14-16-29(17-15-28)18-23(30)25-20-10-8-19(9-11-20)24-26-21-6-3-4-7-22(21)31-24/h3-4,6-11H,5,12-18H2,1-2H3,(H,25,30)
InChIKeyIGQHSFSJOXMIFD-UHFFFAOYSA-N
XLogP3.00
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide (CID 155168835) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide is CN(C)CCCN1CCN(CC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide?
The InChIKey is IGQHSFSJOXMIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-27(2)12-5-13-28-14-16-29(17-15-28)18-23(30)25-20-10-8-19(9-11-20)24-26-21-6-3-4-7-22(21)31-24/h3-4,6-11H,5,12-18H2,1-2H3,(H,25,30).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide has a molecular weight of 421.55 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 155168835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).