2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide

C21H30N4O2 — CID 54765813

IUPAC2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCCN(Cc3nc(C)c(C)o3)CC2)c(C)c1
InChIInChI=1S/C21H30N4O2/c1-15-6-7-19(16(2)12-15)23-20(26)13-24-8-5-9-25(11-10-24)14-21-22-17(3)18(4)27-21/h6-7,12H,5,8-11,13-14H2,1-4H3,(H,23,26)
InChIKeyBHDKDQFGUIVISB-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.05
Rot. Bonds5

About 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide

2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 54765813) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID54765813
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCCN(Cc3nc(C)c(C)o3)CC2)c(C)c1
InChIInChI=1S/C21H30N4O2/c1-15-6-7-19(16(2)12-15)23-20(26)13-24-8-5-9-25(11-10-24)14-21-22-17(3)18(4)27-21/h6-7,12H,5,8-11,13-14H2,1-4H3,(H,23,26)
InChIKeyBHDKDQFGUIVISB-UHFFFAOYSA-N
XLogP3.05
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide (CID 54765813) is 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCCN(Cc3nc(C)c(C)o3)CC2)c(C)c1.
What is the InChIKey of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is BHDKDQFGUIVISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-15-6-7-19(16(2)12-15)23-20(26)13-24-8-5-9-25(11-10-24)14-21-22-17(3)18(4)27-21/h6-7,12H,5,8-11,13-14H2,1-4H3,(H,23,26).
What are the key properties of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide?
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 370.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 54765813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).