7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one

C14H18N4O2S — CID 146139086

IUPAC7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one
SMILESCC1(C)CC(=O)NCCN1Cc1noc(-c2ccsc2)n1
InChIInChI=1S/C14H18N4O2S/c1-14(2)7-12(19)15-4-5-18(14)8-11-16-13(20-17-11)10-3-6-21-9-10/h3,6,9H,4-5,7-8H2,1-2H3,(H,15,19)
InChIKeyHIIICQGROWLYJC-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.90
Rot. Bonds3

About 7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one

7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one (PubChem CID 146139086) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one
PubChem CID146139086
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one
SMILESCC1(C)CC(=O)NCCN1Cc1noc(-c2ccsc2)n1
InChIInChI=1S/C14H18N4O2S/c1-14(2)7-12(19)15-4-5-18(14)8-11-16-13(20-17-11)10-3-6-21-9-10/h3,6,9H,4-5,7-8H2,1-2H3,(H,15,19)
InChIKeyHIIICQGROWLYJC-UHFFFAOYSA-N
XLogP1.90
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-phenyl-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-2-one
CID 97236214
7-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 75430107
1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carbaldehyde
CID 62654121
(4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124775386
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 47002355
2-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)ethanamine
CID 61334504
3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 62273216
3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole
CID 115314458
[3-methyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methanol
CID 102789048
methyl (2R)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperidine-2-carboxylate
CID 81470168
(4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
CID 97018585
4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 124621028

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one (CID 146139086) is 7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one is CC1(C)CC(=O)NCCN1Cc1noc(-c2ccsc2)n1.
What is the InChIKey of 7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is HIIICQGROWLYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-14(2)7-12(19)15-4-5-18(14)8-11-16-13(20-17-11)10-3-6-21-9-10/h3,6,9H,4-5,7-8H2,1-2H3,(H,15,19).
What are the key properties of 7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one?
7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 306.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 146139086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).