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

C16H23N5OS — CID 138806075

IUPAC[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCCn1ncnc1CN1CCCN(C(=O)c2sccc2C)CC1
InChIInChI=1S/C16H23N5OS/c1-3-21-14(17-12-18-21)11-19-6-4-7-20(9-8-19)16(22)15-13(2)5-10-23-15/h5,10,12H,3-4,6-9,11H2,1-2H3
InChIKeyWYNFFOZHERGPFI-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.02
Rot. Bonds4

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

[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 138806075) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID138806075
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCCn1ncnc1CN1CCCN(C(=O)c2sccc2C)CC1
InChIInChI=1S/C16H23N5OS/c1-3-21-14(17-12-18-21)11-19-6-4-7-20(9-8-19)16(22)15-13(2)5-10-23-15/h5,10,12H,3-4,6-9,11H2,1-2H3
InChIKeyWYNFFOZHERGPFI-UHFFFAOYSA-N
XLogP2.02
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 138807569
[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
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 138808363
(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061262
(3-ethoxythiophen-2-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 3737844
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31594710
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51177009
(3-ethoxythiophen-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23993613
(3-methylthiophen-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30214352
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31637133
N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid
CID 154920261
[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 138383444

Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone (CID 138806075) is [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone is CCn1ncnc1CN1CCCN(C(=O)c2sccc2C)CC1.
What is the InChIKey of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is WYNFFOZHERGPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-3-21-14(17-12-18-21)11-19-6-4-7-20(9-8-19)16(22)15-13(2)5-10-23-15/h5,10,12H,3-4,6-9,11H2,1-2H3.
What are the key properties of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 333.46 g/mol, XLogP of 2.02, 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]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 138806075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).