N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine

C15H27N3S — CID 82425126

IUPACN-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(CN2CCCCCC2)s1
InChIInChI=1S/C15H27N3S/c1-2-3-8-16-11-14-12-17-15(19-14)13-18-9-6-4-5-7-10-18/h12,16H,2-11,13H2,1H3
InChIKeyIZWYXJADKNTLAF-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.41
Rot. Bonds7

About N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine

N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (PubChem CID 82425126) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
PubChem CID82425126
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC NameN-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(CN2CCCCCC2)s1
InChIInChI=1S/C15H27N3S/c1-2-3-8-16-11-14-12-17-15(19-14)13-18-9-6-4-5-7-10-18/h12,16H,2-11,13H2,1H3
InChIKeyIZWYXJADKNTLAF-UHFFFAOYSA-N
XLogP3.41
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.41
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-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (CID 82425126) is N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is CCCCNCc1cnc(CN2CCCCCC2)s1.
What is the InChIKey of N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The InChIKey is IZWYXJADKNTLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c1-2-3-8-16-11-14-12-17-15(19-14)13-18-9-6-4-5-7-10-18/h12,16H,2-11,13H2,1H3.
What are the key properties of N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine has a molecular weight of 281.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 82425126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).