2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride

C13H17ClFN3OS — CID 120905497

IUPAC2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride
SMILESCl.Nc1ncc(CN(CCO)Cc2cccc(F)c2)s1
InChIInChI=1S/C13H16FN3OS.ClH/c14-11-3-1-2-10(6-11)8-17(4-5-18)9-12-7-16-13(15)19-12;/h1-3,6-7,18H,4-5,8-9H2,(H2,15,16);1H
InChIKeyDBWPEGICXCIKTI-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.28
Rot. Bonds6

About 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride

2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride (PubChem CID 120905497) has the molecular formula C13H17ClFN3OS and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride
PubChem CID120905497
Molecular FormulaC13H17ClFN3OS
Molecular Weight317.82 g/mol
Exact Mass317.08
IUPAC Name2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride
SMILESCl.Nc1ncc(CN(CCO)Cc2cccc(F)c2)s1
InChIInChI=1S/C13H16FN3OS.ClH/c14-11-3-1-2-10(6-11)8-17(4-5-18)9-12-7-16-13(15)19-12;/h1-3,6-7,18H,4-5,8-9H2,(H2,15,16);1H
InChIKeyDBWPEGICXCIKTI-UHFFFAOYSA-N
XLogP2.28
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-(3-fluorophenyl)ethyl-propylamino]methyl]-1,3-thiazol-2-amine
CID 120900579
5-[[(3,5-difluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120903914
5-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-1,3-thiazol-2-amine
CID 79772147
5-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120898326
5-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120897486
5-[[(3,4-dichlorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine
CID 120902910
5-[[2-phenylethyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120899245
5-[[ethyl(2-thiophen-2-ylethyl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120898756
4-[(2-amino-1,3-thiazol-5-yl)methyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride
CID 120903826
(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide
CID 52919943
5-[(2,5-difluorophenyl)methyl]-1,3-thiazol-2-amine
CID 16769831
5-[[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120905607

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride?
The IUPAC name of 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride (CID 120905497) is 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride?
The canonical SMILES for 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride is Cl.Nc1ncc(CN(CCO)Cc2cccc(F)c2)s1.
What is the InChIKey of 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride?
The InChIKey is DBWPEGICXCIKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS.ClH/c14-11-3-1-2-10(6-11)8-17(4-5-18)9-12-7-16-13(15)19-12;/h1-3,6-7,18H,4-5,8-9H2,(H2,15,16);1H.
What are the key properties of 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride?
2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride has a molecular weight of 317.82 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,3-thiazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]ethanol;hydrochloride is sourced from PubChem (CID 120905497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).