2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one

C16H21FN4OS — CID 57250965

IUPAC2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
SMILESNC(Cc1nc2ccccc2s1)C(=O)N1CCN(CCF)CC1
InChIInChI=1S/C16H21FN4OS/c17-5-6-20-7-9-21(10-8-20)16(22)12(18)11-15-19-13-3-1-2-4-14(13)23-15/h1-4,12H,5-11,18H2
InChIKeyHWIYCCYUCYJIEJ-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.28
Rot. Bonds5

About 2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one

2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one (PubChem CID 57250965) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
PubChem CID57250965
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC Name2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
SMILESNC(Cc1nc2ccccc2s1)C(=O)N1CCN(CCF)CC1
InChIInChI=1S/C16H21FN4OS/c17-5-6-20-7-9-21(10-8-20)16(22)12(18)11-15-19-13-3-1-2-4-14(13)23-15/h1-4,12H,5-11,18H2
InChIKeyHWIYCCYUCYJIEJ-UHFFFAOYSA-N
XLogP1.28
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one
CID 70085643
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
CID 139791259
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 70088060
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 9429445
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 9070499
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid
CID 104680893

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one (CID 57250965) is 2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one is NC(Cc1nc2ccccc2s1)C(=O)N1CCN(CCF)CC1.
What is the InChIKey of 2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one?
The InChIKey is HWIYCCYUCYJIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS/c17-5-6-20-7-9-21(10-8-20)16(22)12(18)11-15-19-13-3-1-2-4-14(13)23-15/h1-4,12H,5-11,18H2.
What are the key properties of 2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one?
2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one has a molecular weight of 336.44 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 57250965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).