[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C16H21N3OS — CID 79165844

IUPAC[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCN1C2CCC1CN(C(=O)c1ccc(C#CCN)s1)CC2
InChIInChI=1S/C16H21N3OS/c1-18-12-4-5-13(18)11-19(10-8-12)16(20)15-7-6-14(21-15)3-2-9-17/h6-7,12-13H,4-5,8-11,17H2,1H3
InChIKeyMYOMTPMHCUUTPV-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.37
Rot. Bonds1

About [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 79165844) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID79165844
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCN1C2CCC1CN(C(=O)c1ccc(C#CCN)s1)CC2
InChIInChI=1S/C16H21N3OS/c1-18-12-4-5-13(18)11-19(10-8-12)16(20)15-7-6-14(21-15)3-2-9-17/h6-7,12-13H,4-5,8-11,17H2,1H3
InChIKeyMYOMTPMHCUUTPV-UHFFFAOYSA-N
XLogP1.37
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 79165844) is [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is CN1C2CCC1CN(C(=O)c1ccc(C#CCN)s1)CC2.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is MYOMTPMHCUUTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-18-12-4-5-13(18)11-19(10-8-12)16(20)15-7-6-14(21-15)3-2-9-17/h6-7,12-13H,4-5,8-11,17H2,1H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 303.43 g/mol, XLogP of 1.37, 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-2-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 79165844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).