N-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine

C14H18N2OS2 — CID 81261265

IUPACN-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(-c2cc3c(s2)CCSC3)n1
InChIInChI=1S/C14H18N2OS2/c1-2-4-15-7-11-8-17-14(16-11)13-6-10-9-18-5-3-12(10)19-13/h6,8,15H,2-5,7,9H2,1H3
InChIKeyAPGAQUXYQCNCNN-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.69
Rot. Bonds5

About N-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine

N-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine (PubChem CID 81261265) has the molecular formula C14H18N2OS2 and a molecular weight of 294.44 g/mol. Its IUPAC name is N-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine
PubChem CID81261265
Molecular FormulaC14H18N2OS2
Molecular Weight294.44 g/mol
Exact Mass294.09
IUPAC NameN-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(-c2cc3c(s2)CCSC3)n1
InChIInChI=1S/C14H18N2OS2/c1-2-4-15-7-11-8-17-14(16-11)13-6-10-9-18-5-3-12(10)19-13/h6,8,15H,2-5,7,9H2,1H3
InChIKeyAPGAQUXYQCNCNN-UHFFFAOYSA-N
XLogP3.69
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine (CID 81261265) is N-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine is CCCNCc1coc(-c2cc3c(s2)CCSC3)n1.
What is the InChIKey of N-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The InChIKey is APGAQUXYQCNCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS2/c1-2-4-15-7-11-8-17-14(16-11)13-6-10-9-18-5-3-12(10)19-13/h6,8,15H,2-5,7,9H2,1H3.
What are the key properties of N-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
N-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine has a molecular weight of 294.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 81261265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).