2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide

C23H26N4O3 — CID 108741140

IUPAC2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
SMILESCc1cc2onc(CC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c2cc1C
InChIInChI=1S/C23H26N4O3/c1-15-12-19-20(25-30-21(19)13-16(15)2)14-22(28)24-18-6-4-17(5-7-18)23(29)27-10-8-26(3)9-11-27/h4-7,12-13H,8-11,14H2,1-3H3,(H,24,28)
InChIKeyMHCMVMOLUGPVFD-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.01
Rot. Bonds4

About 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide

2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide (PubChem CID 108741140) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
PubChem CID108741140
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
SMILESCc1cc2onc(CC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c2cc1C
InChIInChI=1S/C23H26N4O3/c1-15-12-19-20(25-30-21(19)13-16(15)2)14-22(28)24-18-6-4-17(5-7-18)23(29)27-10-8-26(3)9-11-27/h4-7,12-13H,8-11,14H2,1-3H3,(H,24,28)
InChIKeyMHCMVMOLUGPVFD-UHFFFAOYSA-N
XLogP3.01
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(3,4-dimethylphenyl)acetamide
CID 108792125
N-[4-(azepane-1-carbonyl)phenyl]-2-(1,2-benzoxazol-3-yl)acetamide
CID 71890231
2-(2-methylphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 110664380
3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-4-methylbenzoic acid
CID 108804310
2-(5-methyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 108803235
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(2,6-dimethylphenyl)acetamide
CID 108792145
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(4-hexoxyphenyl)acetamide
CID 108792083
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 108791948
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(6-methyl-2-pyridinyl)acetamide
CID 108804393
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(2-morpholin-4-ylphenyl)acetamide
CID 108792078
2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 108806045
N-cyclopentyl-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108791964

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide (CID 108741140) is 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide is Cc1cc2onc(CC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c2cc1C.
What is the InChIKey of 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
The InChIKey is MHCMVMOLUGPVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-12-19-20(25-30-21(19)13-16(15)2)14-22(28)24-18-6-4-17(5-7-18)23(29)27-10-8-26(3)9-11-27/h4-7,12-13H,8-11,14H2,1-3H3,(H,24,28).
What are the key properties of 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide has a molecular weight of 406.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 108741140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).