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

C13H22F2N2O2S — CID 103150641

IUPACN-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCOCc1nc(CCOCC(F)F)sc1CNC(C)C
InChIInChI=1S/C13H22F2N2O2S/c1-9(2)16-6-11-10(7-18-3)17-13(20-11)4-5-19-8-12(14)15/h9,12,16H,4-8H2,1-3H3
InChIKeyQBNHNBZCNKNYJU-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.61
Rot. Bonds10

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

N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine (PubChem CID 103150641) has the molecular formula C13H22F2N2O2S and a molecular weight of 308.39 g/mol. Its IUPAC name is N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
PubChem CID103150641
Molecular FormulaC13H22F2N2O2S
Molecular Weight308.39 g/mol
Exact Mass308.14
IUPAC NameN-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCOCc1nc(CCOCC(F)F)sc1CNC(C)C
InChIInChI=1S/C13H22F2N2O2S/c1-9(2)16-6-11-10(7-18-3)17-13(20-11)4-5-19-8-12(14)15/h9,12,16H,4-8H2,1-3H3
InChIKeyQBNHNBZCNKNYJU-UHFFFAOYSA-N
XLogP2.61
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.61
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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Related Compounds

N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 103150582
N-[[4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 103150652
N-[[4-(methoxymethyl)-2-(propoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114366587
N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 103150617
N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]methyl]ethanamine
CID 103150626
1-[2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 103150624
N-[[4-(methoxymethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114366552
N-[[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 62402343
N-[[4-(methoxymethyl)-2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114366475
1-[4-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 103150646
N-[[4-ethyl-2-(2-phenoxyethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82429699
N'-[4-(methoxymethyl)-5-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 107510420

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine (CID 103150641) is N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine is COCc1nc(CCOCC(F)F)sc1CNC(C)C.
What is the InChIKey of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine?
The InChIKey is QBNHNBZCNKNYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O2S/c1-9(2)16-6-11-10(7-18-3)17-13(20-11)4-5-19-8-12(14)15/h9,12,16H,4-8H2,1-3H3.
What are the key properties of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine?
N-[[2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine has a molecular weight of 308.39 g/mol, XLogP of 2.61, 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]propan-2-amine is sourced from PubChem (CID 103150641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).