[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone

C20H25N5O2 — CID 138807569

IUPAC[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
SMILESCCn1ncnc1CN1CCCN(C(=O)c2ccc3oc(C)cc3c2)CC1
InChIInChI=1S/C20H25N5O2/c1-3-25-19(21-14-22-25)13-23-7-4-8-24(10-9-23)20(26)16-5-6-18-17(12-16)11-15(2)27-18/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3
InChIKeyVKZBPBNHGBYWAV-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.70
Rot. Bonds4

About [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone

[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone (PubChem CID 138807569) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
PubChem CID138807569
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
SMILESCCn1ncnc1CN1CCCN(C(=O)c2ccc3oc(C)cc3c2)CC1
InChIInChI=1S/C20H25N5O2/c1-3-25-19(21-14-22-25)13-23-7-4-8-24(10-9-23)20(26)16-5-6-18-17(12-16)11-15(2)27-18/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3
InChIKeyVKZBPBNHGBYWAV-UHFFFAOYSA-N
XLogP2.70
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 138808363
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 138806075
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid
CID 154919565
2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 134703564
(2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 138386120
[3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 127245263
(3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423059
2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 105111398
1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134704458
(4-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423049
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 110259339
[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 99974195

Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The IUPAC name of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone (CID 138807569) is [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone.
What is the SMILES notation for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The canonical SMILES for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone is CCn1ncnc1CN1CCCN(C(=O)c2ccc3oc(C)cc3c2)CC1.
What is the InChIKey of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The InChIKey is VKZBPBNHGBYWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-3-25-19(21-14-22-25)13-23-7-4-8-24(10-9-23)20(26)16-5-6-18-17(12-16)11-15(2)27-18/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3.
What are the key properties of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone has a molecular weight of 367.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 138807569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).