4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide

C27H34N4O3 — CID 70802989

IUPAC4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide
SMILESCOc1cc(N2CCCN(C(=O)NCc3c(C)cc(C)cc3C)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C27H34N4O3/c1-18-13-19(2)24(20(3)14-18)16-29-27(32)31-10-6-9-30(11-12-31)22-7-8-23(25(15-22)33-5)26-17-28-21(4)34-26/h7-8,13-15,17H,6,9-12,16H2,1-5H3,(H,29,32)
InChIKeyRNQHQZFRKRECHR-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.01
Rot. Bonds5

About 4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide

4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 70802989) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID70802989
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide
SMILESCOc1cc(N2CCCN(C(=O)NCc3c(C)cc(C)cc3C)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C27H34N4O3/c1-18-13-19(2)24(20(3)14-18)16-29-27(32)31-10-6-9-30(11-12-31)22-7-8-23(25(15-22)33-5)26-17-28-21(4)34-26/h7-8,13-15,17H,6,9-12,16H2,1-5H3,(H,29,32)
InChIKeyRNQHQZFRKRECHR-UHFFFAOYSA-N
XLogP5.01
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 70802653
4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 70802523
4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(3-pyridin-2-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 70802994
N-[(3,4-dichlorophenyl)methyl]-4-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 70802854
2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 70802556
2-indol-1-yl-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]propan-1-one
CID 70802953
2-(benzimidazol-1-yl)-3-methoxy-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]propan-1-one
CID 70802785
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepan-5-one
CID 70802884
2-(6,7-dihydrobenzimidazol-1-yl)-1-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]piperazin-1-yl]propan-1-one
CID 70802793
1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 70802611
N-benzyl-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 110363825
N-(3-chloro-4-fluorophenyl)-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]-N-methylacetamide
CID 70802536

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide (CID 70802989) is 4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide is COc1cc(N2CCCN(C(=O)NCc3c(C)cc(C)cc3C)CC2)ccc1-c1cnc(C)o1.
What is the InChIKey of 4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is RNQHQZFRKRECHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-18-13-19(2)24(20(3)14-18)16-29-27(32)31-10-6-9-30(11-12-31)22-7-8-23(25(15-22)33-5)26-17-28-21(4)34-26/h7-8,13-15,17H,6,9-12,16H2,1-5H3,(H,29,32).
What are the key properties of 4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide?
4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 70802989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).