1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone

C16H20N4O3S — CID 137343339

IUPAC1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCN(Cc3noc(C)n3)CC2)s1
InChIInChI=1S/C16H20N4O3S/c1-11(21)13-4-5-14(24-13)16(22)20-7-3-6-19(8-9-20)10-15-17-12(2)23-18-15/h4-5H,3,6-10H2,1-2H3
InChIKeyYZSHMHNSIYVWFI-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.99
Rot. Bonds4

About 1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone

1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 137343339) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID137343339
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCN(Cc3noc(C)n3)CC2)s1
InChIInChI=1S/C16H20N4O3S/c1-11(21)13-4-5-14(24-13)16(22)20-7-3-6-19(8-9-20)10-15-17-12(2)23-18-15/h4-5H,3,6-10H2,1-2H3
InChIKeyYZSHMHNSIYVWFI-UHFFFAOYSA-N
XLogP1.99
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23800300
1-[5-[4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
CID 51078708
2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119293
3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one
CID 126840505
[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 86940940
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone
CID 119066090
(4-chloro-3-fluorophenyl)-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 132971521
[5-chloro-6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133314369
[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 126774495
(5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134698674
2H-chromen-3-yl-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 56803237
(8-fluoroquinolin-2-yl)-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 70737643

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone (CID 137343339) is 1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2CCCN(Cc3noc(C)n3)CC2)s1.
What is the InChIKey of 1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is YZSHMHNSIYVWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-11(21)13-4-5-14(24-13)16(22)20-7-3-6-19(8-9-20)10-15-17-12(2)23-18-15/h4-5H,3,6-10H2,1-2H3.
What are the key properties of 1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone?
1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 348.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137343339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).