2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine

C13H23N3S — CID 82191402

IUPAC2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine
SMILESCC(C)(N)c1cnc(CN2CCCCCC2)s1
InChIInChI=1S/C13H23N3S/c1-13(2,14)11-9-15-12(17-11)10-16-7-5-3-4-6-8-16/h9H,3-8,10,14H2,1-2H3
InChIKeyGHJLDMIDMVFRDV-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.71
Rot. Bonds3

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

2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine (PubChem CID 82191402) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine
PubChem CID82191402
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine
SMILESCC(C)(N)c1cnc(CN2CCCCCC2)s1
InChIInChI=1S/C13H23N3S/c1-13(2,14)11-9-15-12(17-11)10-16-7-5-3-4-6-8-16/h9H,3-8,10,14H2,1-2H3
InChIKeyGHJLDMIDMVFRDV-UHFFFAOYSA-N
XLogP2.71
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine?
The IUPAC name of 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine (CID 82191402) is 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine.
What is the SMILES notation for 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine?
The canonical SMILES for 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine is CC(C)(N)c1cnc(CN2CCCCCC2)s1.
What is the InChIKey of 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine?
The InChIKey is GHJLDMIDMVFRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-13(2,14)11-9-15-12(17-11)10-16-7-5-3-4-6-8-16/h9H,3-8,10,14H2,1-2H3.
What are the key properties of 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine?
2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine has a molecular weight of 253.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-amine is sourced from PubChem (CID 82191402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).