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

C17H23FN4OS — CID 70085643

IUPAC(2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one
SMILESN[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCN(CCCF)CC1
InChIInChI=1S/C17H23FN4OS/c18-6-3-7-21-8-10-22(11-9-21)17(23)13(19)12-16-20-14-4-1-2-5-15(14)24-16/h1-2,4-5,13H,3,6-12,19H2/t13-/m0/s1
InChIKeyRCEBIBFTEVIRDD-ZDUSSCGKSA-N
MW350.46 g/mol
LogP1.67
Rot. Bonds6

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

(2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one (PubChem CID 70085643) has the molecular formula C17H23FN4OS and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one
PubChem CID70085643
Molecular FormulaC17H23FN4OS
Molecular Weight350.46 g/mol
Exact Mass350.16
IUPAC Name(2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one
SMILESN[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCN(CCCF)CC1
InChIInChI=1S/C17H23FN4OS/c18-6-3-7-21-8-10-22(11-9-21)17(23)13(19)12-16-20-14-4-1-2-5-15(14)24-16/h1-2,4-5,13H,3,6-12,19H2/t13-/m0/s1
InChIKeyRCEBIBFTEVIRDD-ZDUSSCGKSA-N
XLogP1.67
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
CID 57250965
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
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
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
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
4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 51155972
[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
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
2-(3-piperazin-1-ylpropyl)-1,3-benzothiazole
CID 116999900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one (CID 70085643) is (2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one is N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCN(CCCF)CC1.
What is the InChIKey of (2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one?
The InChIKey is RCEBIBFTEVIRDD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23FN4OS/c18-6-3-7-21-8-10-22(11-9-21)17(23)13(19)12-16-20-14-4-1-2-5-15(14)24-16/h1-2,4-5,13H,3,6-12,19H2/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one?
(2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one has a molecular weight of 350.46 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluoropropyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 70085643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).