N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine

C16H22N2OS — CID 79145636

IUPACN-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ncoc1-c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H22N2OS/c1-2-8-17-10-13-16(19-11-18-13)15-9-12-6-4-3-5-7-14(12)20-15/h9,11,17H,2-8,10H2,1H3
InChIKeyUZXOEXADKFFURN-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.17
Rot. Bonds5

About N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine

N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine (PubChem CID 79145636) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine
PubChem CID79145636
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ncoc1-c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H22N2OS/c1-2-8-17-10-13-16(19-11-18-13)15-9-12-6-4-3-5-7-14(12)20-15/h9,11,17H,2-8,10H2,1H3
InChIKeyUZXOEXADKFFURN-UHFFFAOYSA-N
XLogP4.17
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine (CID 79145636) is N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine is CCCNCc1ncoc1-c1cc2c(s1)CCCCC2.
What is the InChIKey of N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The InChIKey is UZXOEXADKFFURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-8-17-10-13-16(19-11-18-13)15-9-12-6-4-3-5-7-14(12)20-15/h9,11,17H,2-8,10H2,1H3.
What are the key properties of N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine has a molecular weight of 290.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 79145636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).