1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one

C16H19FN2OS — CID 63838556

IUPAC1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one
SMILESCc1ncsc1CN(C)CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19FN2OS/c1-12-16(21-11-18-12)10-19(2)9-3-4-15(20)13-5-7-14(17)8-6-13/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyXESXFNCMRQTIDO-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.69
Rot. Bonds7

About 1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one

1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one (PubChem CID 63838556) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one
PubChem CID63838556
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one
SMILESCc1ncsc1CN(C)CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19FN2OS/c1-12-16(21-11-18-12)10-19(2)9-3-4-15(20)13-5-7-14(17)8-6-13/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyXESXFNCMRQTIDO-UHFFFAOYSA-N
XLogP3.69
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-iodophenyl)-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethanone
CID 63838016
1-(4-fluorophenyl)-4-[methyl(thiophen-2-ylmethyl)amino]butan-1-one
CID 60692557
4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one
CID 62035991
1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]phenyl]propan-1-one
CID 114065834
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 60649629
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 134709892
1-(4-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butan-1-one
CID 43792985
3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide
CID 63838147
1-(4-fluorophenyl)-4-[methyl(pyridin-3-ylmethyl)amino]butan-1-one
CID 60692668
1-(4-fluorophenyl)-4-[2-methoxyethyl(methyl)amino]butan-1-one
CID 61427319
3-[(4-fluorophenyl)methyl-methylamino]-1-(4-methylphenyl)propan-1-one
CID 62612670
5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pentanenitrile
CID 55259281

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one (CID 63838556) is 1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one is Cc1ncsc1CN(C)CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one?
The InChIKey is XESXFNCMRQTIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c1-12-16(21-11-18-12)10-19(2)9-3-4-15(20)13-5-7-14(17)8-6-13/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one?
1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one has a molecular weight of 306.41 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one is sourced from PubChem (CID 63838556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).