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

C16H20BrN3O2S — CID 23800300

IUPAC(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C16H20BrN3O2S/c1-11-13(12(2)22-18-11)10-19-6-3-7-20(9-8-19)16(21)14-4-5-15(17)23-14/h4-5H,3,6-10H2,1-2H3
InChIKeyPCADISCFSKAUOR-UHFFFAOYSA-N
MW398.33 g/mol
LogP3.46
Rot. Bonds3

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

(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 23800300) has the molecular formula C16H20BrN3O2S and a molecular weight of 398.33 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID23800300
Molecular FormulaC16H20BrN3O2S
Molecular Weight398.33 g/mol
Exact Mass397.05
IUPAC Name(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C16H20BrN3O2S/c1-11-13(12(2)22-18-11)10-19-6-3-7-20(9-8-19)16(21)14-4-5-15(17)23-14/h4-5H,3,6-10H2,1-2H3
InChIKeyPCADISCFSKAUOR-UHFFFAOYSA-N
XLogP3.46
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56816308
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110646579
(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55473850
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110646586
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110646606
1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
CID 137343339
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
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110646581
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone
CID 75527459

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 23800300) is (5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1noc(C)c1CN1CCCN(C(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of (5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is PCADISCFSKAUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2S/c1-11-13(12(2)22-18-11)10-19-6-3-7-20(9-8-19)16(21)14-4-5-15(17)23-14/h4-5H,3,6-10H2,1-2H3.
What are the key properties of (5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 398.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 23800300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).