methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate

C11H17N3O2S — CID 25179067

IUPACmethyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCCC(N)CC2)s1
InChIInChI=1S/C11H17N3O2S/c1-16-10(15)9-7-13-11(17-9)14-5-2-3-8(12)4-6-14/h7-8H,2-6,12H2,1H3
InChIKeyQAWXDVDFRIVIDV-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.25
Rot. Bonds2

About methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate

methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 25179067) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID25179067
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Namemethyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCCC(N)CC2)s1
InChIInChI=1S/C11H17N3O2S/c1-16-10(15)9-7-13-11(17-9)14-5-2-3-8(12)4-6-14/h7-8H,2-6,12H2,1H3
InChIKeyQAWXDVDFRIVIDV-UHFFFAOYSA-N
XLogP1.25
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate (CID 25179067) is methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCCC(N)CC2)s1.
What is the InChIKey of methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is QAWXDVDFRIVIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-16-10(15)9-7-13-11(17-9)14-5-2-3-8(12)4-6-14/h7-8H,2-6,12H2,1H3.
What are the key properties of methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate?
methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminoazepan-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25179067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).