N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide

C29H37N5O4 — CID 70802885

IUPACN-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
SMILESCOc1cc(N2CCC(=O)N(CC(=O)N(CCN(C)C)Cc3ccccc3)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C29H37N5O4/c1-22-30-19-27(38-22)25-11-10-24(18-26(25)37-4)32-13-12-28(35)34(17-16-32)21-29(36)33(15-14-31(2)3)20-23-8-6-5-7-9-23/h5-11,18-19H,12-17,20-21H2,1-4H3
InChIKeyVIAVBFMZHRDLOR-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.29
Rot. Bonds10

About N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide

N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide (PubChem CID 70802885) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
PubChem CID70802885
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC NameN-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
SMILESCOc1cc(N2CCC(=O)N(CC(=O)N(CCN(C)C)Cc3ccccc3)CC2)ccc1-c1cnc(C)o1
InChIInChI=1S/C29H37N5O4/c1-22-30-19-27(38-22)25-11-10-24(18-26(25)37-4)32-13-12-28(35)34(17-16-32)21-29(36)33(15-14-31(2)3)20-23-8-6-5-7-9-23/h5-11,18-19H,12-17,20-21H2,1-4H3
InChIKeyVIAVBFMZHRDLOR-UHFFFAOYSA-N
XLogP3.29
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-[(3-pyridin-2-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 70802994
4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 70802523
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
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
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-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2,2-dimethylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 70802714
N-benzyl-2-(cyclopropylmethylamino)-N-[2-(dimethylamino)ethyl]acetamide
CID 60936936
ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 66608236
N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 72865270
N-(3-aminopropyl)-N-benzyl-2-(2-oxoazocan-1-yl)acetamide
CID 120648217

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide (CID 70802885) is N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide is COc1cc(N2CCC(=O)N(CC(=O)N(CCN(C)C)Cc3ccccc3)CC2)ccc1-c1cnc(C)o1.
What is the InChIKey of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide?
The InChIKey is VIAVBFMZHRDLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-22-30-19-27(38-22)25-11-10-24(18-26(25)37-4)32-13-12-28(35)34(17-16-32)21-29(36)33(15-14-31(2)3)20-23-8-6-5-7-9-23/h5-11,18-19H,12-17,20-21H2,1-4H3.
What are the key properties of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide?
N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide has a molecular weight of 519.65 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(dimethylamino)ethyl]-2-[4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 70802885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).