[4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C16H21FN3OS+ — CID 9232025

IUPAC[4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)Cc1nc(-c2cccc(F)c2)cs1
InChIInChI=1S/C16H20FN3OS/c1-11(2)18-15(21)8-20(3)9-16-19-14(10-22-16)12-5-4-6-13(17)7-12/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)/p+1
InChIKeyGXNZVTCKBKJTNL-UHFFFAOYSA-O
MW322.43 g/mol
LogP1.49
Rot. Bonds6

About [4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 9232025) has the molecular formula C16H21FN3OS+ and a molecular weight of 322.43 g/mol. Its IUPAC name is [4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID9232025
Molecular FormulaC16H21FN3OS+
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name[4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)Cc1nc(-c2cccc(F)c2)cs1
InChIInChI=1S/C16H20FN3OS/c1-11(2)18-15(21)8-20(3)9-16-19-14(10-22-16)12-5-4-6-13(17)7-12/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)/p+1
InChIKeyGXNZVTCKBKJTNL-UHFFFAOYSA-O
XLogP1.49
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9174362
[4-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9174342
1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 62543515
4-(3-fluorophenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 60675825
[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8913410
(2S)-2-amino-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 119694895
4-(3-fluorophenyl)-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 9420037
2-amino-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-3-methylpentanamide;hydrochloride
CID 119694884
(3-fluorophenyl)methyl-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 2577327
4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-N-methylbutan-1-amine
CID 116968174
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55431337
[2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 8011216

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 9232025) is [4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC(C)NC(=O)C[NH+](C)Cc1nc(-c2cccc(F)c2)cs1.
What is the InChIKey of [4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is GXNZVTCKBKJTNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20FN3OS/c1-11(2)18-15(21)8-20(3)9-16-19-14(10-22-16)12-5-4-6-13(17)7-12/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)/p+1.
What are the key properties of [4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 322.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 9232025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).