N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine

C16H22FN3S — CID 43777642

IUPACN,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine
SMILESCCN(CC)c1ncc(CNCCc2cccc(F)c2)s1
InChIInChI=1S/C16H22FN3S/c1-3-20(4-2)16-19-12-15(21-16)11-18-9-8-13-6-5-7-14(17)10-13/h5-7,10,12,18H,3-4,8-9,11H2,1-2H3
InChIKeyBHRRYYYWCVJLOD-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.46
Rot. Bonds8

About N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine

N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine (PubChem CID 43777642) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine
PubChem CID43777642
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC NameN,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine
SMILESCCN(CC)c1ncc(CNCCc2cccc(F)c2)s1
InChIInChI=1S/C16H22FN3S/c1-3-20(4-2)16-19-12-15(21-16)11-18-9-8-13-6-5-7-14(17)10-13/h5-7,10,12,18H,3-4,8-9,11H2,1-2H3
InChIKeyBHRRYYYWCVJLOD-UHFFFAOYSA-N
XLogP3.46
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.46
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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Related Compounds

N,N-diethyl-5-[(2-phenylethylamino)methyl]-1,3-thiazol-2-amine
CID 43761852
N-[(3-fluorophenyl)methyl]-N-methyl-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 62751596
N,N-diethyl-5-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1,3-thiazol-2-amine
CID 62197781
N,N-diethyl-5-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]-1,3-thiazol-2-amine
CID 104627065
N,N-diethyl-5-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1,3-thiazol-2-amine
CID 61282763
3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethyl]aniline
CID 65350320
5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 103081048
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 102831664
N-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43757506
N,N-diethyl-5-[(2-phenylpropylamino)methyl]-1,3-thiazol-2-amine
CID 43769127
N',N'-diethyl-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
CID 43566239
5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 62047327

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine?
The IUPAC name of N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine (CID 43777642) is N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine is CCN(CC)c1ncc(CNCCc2cccc(F)c2)s1.
What is the InChIKey of N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine?
The InChIKey is BHRRYYYWCVJLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-3-20(4-2)16-19-12-15(21-16)11-18-9-8-13-6-5-7-14(17)10-13/h5-7,10,12,18H,3-4,8-9,11H2,1-2H3.
What are the key properties of N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine?
N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine has a molecular weight of 307.44 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-[[2-(3-fluorophenyl)ethylamino]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 43777642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).