[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

C16H21N3O2S — CID 56816308

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C16H21N3O2S/c1-12-15(13(2)21-17-12)10-18-5-3-6-19(8-7-18)16(20)14-4-9-22-11-14/h4,9,11H,3,5-8,10H2,1-2H3
InChIKeyOXRWDBJLXNWIFA-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.70
Rot. Bonds3

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 56816308) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
PubChem CID56816308
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C16H21N3O2S/c1-12-15(13(2)21-17-12)10-18-5-3-6-19(8-7-18)16(20)14-4-9-22-11-14/h4,9,11H,3,5-8,10H2,1-2H3
InChIKeyOXRWDBJLXNWIFA-UHFFFAOYSA-N
XLogP2.70
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone with MolForge

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Related Compounds

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23800300
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110646579
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 60508579
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110646586
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110646606
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55644401
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
(3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134709513
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]fluoren-9-one
CID 23993807
thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone
CID 124721676

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (CID 56816308) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is Cc1noc(C)c1CN1CCCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is OXRWDBJLXNWIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12-15(13(2)21-17-12)10-18-5-3-6-19(8-7-18)16(20)14-4-9-22-11-14/h4,9,11H,3,5-8,10H2,1-2H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 319.43 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 56816308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).