N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide

C22H24N4O3 — CID 50822575

IUPACN-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCCN(Cc3noc4ccccc34)CC2)cc1
InChIInChI=1S/C22H24N4O3/c1-16(27)23-18-9-7-17(8-10-18)22(28)26-12-4-11-25(13-14-26)15-20-19-5-2-3-6-21(19)29-24-20/h2-3,5-10H,4,11-15H2,1H3,(H,23,27)
InChIKeyCXCAKKSKRSUOPX-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.13
Rot. Bonds4

About N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide

N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide (PubChem CID 50822575) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
PubChem CID50822575
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCCN(Cc3noc4ccccc34)CC2)cc1
InChIInChI=1S/C22H24N4O3/c1-16(27)23-18-9-7-17(8-10-18)22(28)26-12-4-11-25(13-14-26)15-20-19-5-2-3-6-21(19)29-24-20/h2-3,5-10H,4,11-15H2,1H3,(H,23,27)
InChIKeyCXCAKKSKRSUOPX-UHFFFAOYSA-N
XLogP3.13
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepane-1-carbonyl)phenyl]-2-(1,2-benzoxazol-3-yl)acetamide
CID 71890231
[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 46379720
[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 20972211
1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone
CID 50822593
[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone
CID 20972229
N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3817054
2-(1,2-benzoxazol-3-yl)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 33168189
N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]acetamide
CID 41418625
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806427
N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)-4-hydroxyphenyl]acetamide
CID 47070781
N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 6413339
N-[4-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]phenyl]acetamide
CID 6733780

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide (CID 50822575) is N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCCN(Cc3noc4ccccc34)CC2)cc1.
What is the InChIKey of N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The InChIKey is CXCAKKSKRSUOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16(27)23-18-9-7-17(8-10-18)22(28)26-12-4-11-25(13-14-26)15-20-19-5-2-3-6-21(19)29-24-20/h2-3,5-10H,4,11-15H2,1H3,(H,23,27).
What are the key properties of N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide has a molecular weight of 392.46 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 50822575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).