N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine

C13H20F2N2O2S — CID 103150643

IUPACN-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
SMILESCOCc1nc(CCOCC(F)F)sc1CNC1CC1
InChIInChI=1S/C13H20F2N2O2S/c1-18-7-10-11(6-16-9-2-3-9)20-13(17-10)4-5-19-8-12(14)15/h9,12,16H,2-8H2,1H3
InChIKeyTWZKPHLJAABLQD-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.37
Rot. Bonds10

About N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine

N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine (PubChem CID 103150643) has the molecular formula C13H20F2N2O2S and a molecular weight of 306.38 g/mol. Its IUPAC name is N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
PubChem CID103150643
Molecular FormulaC13H20F2N2O2S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC NameN-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
SMILESCOCc1nc(CCOCC(F)F)sc1CNC1CC1
InChIInChI=1S/C13H20F2N2O2S/c1-18-7-10-11(6-16-9-2-3-9)20-13(17-10)4-5-19-8-12(14)15/h9,12,16H,2-8H2,1H3
InChIKeyTWZKPHLJAABLQD-UHFFFAOYSA-N
XLogP2.37
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.37
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-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine (CID 103150643) is N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine is COCc1nc(CCOCC(F)F)sc1CNC1CC1.
What is the InChIKey of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
The InChIKey is TWZKPHLJAABLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O2S/c1-18-7-10-11(6-16-9-2-3-9)20-13(17-10)4-5-19-8-12(14)15/h9,12,16H,2-8H2,1H3.
What are the key properties of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine has a molecular weight of 306.38 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 103150643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).