N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

C17H23N3O2S — CID 16676768

IUPACN-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCc1ccc(CN(CCCn2ccnc2)CC2=COCCO2)s1
InChIInChI=1S/C17H23N3O2S/c1-15-3-4-17(23-15)12-20(11-16-13-21-9-10-22-16)7-2-6-19-8-5-18-14-19/h3-5,8,13-14H,2,6-7,9-12H2,1H3
InChIKeyINICIHYRNAQROY-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.03
Rot. Bonds8

About N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 16676768) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID16676768
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCc1ccc(CN(CCCn2ccnc2)CC2=COCCO2)s1
InChIInChI=1S/C17H23N3O2S/c1-15-3-4-17(23-15)12-20(11-16-13-21-9-10-22-16)7-2-6-19-8-5-18-14-19/h3-5,8,13-14H,2,6-7,9-12H2,1H3
InChIKeyINICIHYRNAQROY-UHFFFAOYSA-N
XLogP3.03
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (CID 16676768) is N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is Cc1ccc(CN(CCCn2ccnc2)CC2=COCCO2)s1.
What is the InChIKey of N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is INICIHYRNAQROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-15-3-4-17(23-15)12-20(11-16-13-21-9-10-22-16)7-2-6-19-8-5-18-14-19/h3-5,8,13-14H,2,6-7,9-12H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 333.46 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 16676768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).