(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one

C16H21N3OS — CID 79023936

IUPAC(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H21N3OS/c1-2-12(17)16(20)19-9-7-11(8-10-19)15-18-13-5-3-4-6-14(13)21-15/h3-6,11-12H,2,7-10,17H2,1H3/t12-/m0/s1
InChIKeyBTTSYMZSTPZWBA-LBPRGKRZSA-N
MW303.43 g/mol
LogP2.74
Rot. Bonds3

About (2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one

(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 79023936) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
PubChem CID79023936
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H21N3OS/c1-2-12(17)16(20)19-9-7-11(8-10-19)15-18-13-5-3-4-6-14(13)21-15/h3-6,11-12H,2,7-10,17H2,1H3/t12-/m0/s1
InChIKeyBTTSYMZSTPZWBA-LBPRGKRZSA-N
XLogP2.74
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea
CID 112761722
N-[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 78775818
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
(2S)-2-amino-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 79024088
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
CID 29203481
N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 26010753
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 16857485
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9336851

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one (CID 79023936) is (2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one is CC[C@H](N)C(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is BTTSYMZSTPZWBA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-12(17)16(20)19-9-7-11(8-10-19)15-18-13-5-3-4-6-14(13)21-15/h3-6,11-12H,2,7-10,17H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one?
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 303.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 79023936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).