1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one

C16H21N3OS — CID 119409407

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
SMILESN[C@@H]1CCN(C(=O)CCCCc2nc3ccccc3s2)C1
InChIInChI=1S/C16H21N3OS/c17-12-9-10-19(11-12)16(20)8-4-3-7-15-18-13-5-1-2-6-14(13)21-15/h1-2,5-6,12H,3-4,7-11,17H2/t12-/m1/s1
InChIKeyVVSOWELSTKNXHW-GFCCVEGCSA-N
MW303.43 g/mol
LogP2.57
Rot. Bonds5

About 1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one

1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one (PubChem CID 119409407) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
PubChem CID119409407
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
SMILESN[C@@H]1CCN(C(=O)CCCCc2nc3ccccc3s2)C1
InChIInChI=1S/C16H21N3OS/c17-12-9-10-19(11-12)16(20)8-4-3-7-15-18-13-5-1-2-6-14(13)21-15/h1-2,5-6,12H,3-4,7-11,17H2/t12-/m1/s1
InChIKeyVVSOWELSTKNXHW-GFCCVEGCSA-N
XLogP2.57
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
CID 119487769
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
CID 120817295
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid
CID 119247998
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride
CID 119413025
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119365501

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one (CID 119409407) is 1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one is N[C@@H]1CCN(C(=O)CCCCc2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one?
The InChIKey is VVSOWELSTKNXHW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-12-9-10-19(11-12)16(20)8-4-3-7-15-18-13-5-1-2-6-14(13)21-15/h1-2,5-6,12H,3-4,7-11,17H2/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one has a molecular weight of 303.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one is sourced from PubChem (CID 119409407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).