[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone

C14H18N2O2S — CID 79683949

IUPAC[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2csc(C#CCN)c2)CCCO1
InChIInChI=1S/C14H18N2O2S/c1-11-9-16(6-3-7-18-11)14(17)12-8-13(19-10-12)4-2-5-15/h8,10-11H,3,5-7,9,15H2,1H3
InChIKeyXIIWHYVNUWDWEO-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.31
Rot. Bonds1

About [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone

[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 79683949) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID79683949
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2csc(C#CCN)c2)CCCO1
InChIInChI=1S/C14H18N2O2S/c1-11-9-16(6-3-7-18-11)14(17)12-8-13(19-10-12)4-2-5-15/h8,10-11H,3,5-7,9,15H2,1H3
InChIKeyXIIWHYVNUWDWEO-UHFFFAOYSA-N
XLogP1.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone with MolForge

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Related Compounds

[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102935056
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 79684116
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 79684258
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethylpiperidin-1-yl)methanone
CID 79683936
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-ethylazepan-1-yl)methanone
CID 104691240
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 114680666
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79696531
4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one
CID 79684444
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107225223
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 79683796
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102935049

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 79683949) is [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone is CC1CN(C(=O)c2csc(C#CCN)c2)CCCO1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is XIIWHYVNUWDWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-11-9-16(6-3-7-18-11)14(17)12-8-13(19-10-12)4-2-5-15/h8,10-11H,3,5-7,9,15H2,1H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 278.38 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 79683949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).