1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride

C14H18BrCl2N3OS — CID 119413025

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCN(C(=O)CCc2nc3cc(Br)ccc3s2)C1
InChIInChI=1S/C14H16BrN3OS.2ClH/c15-9-1-2-12-11(7-9)17-13(20-12)3-4-14(19)18-6-5-10(16)8-18;;/h1-2,7,10H,3-6,8,16H2;2*1H/t10-;;/m1../s1
InChIKeyAHVREHUWHSIGDP-YQFADDPSSA-N
MW427.20 g/mol
LogP3.39
Rot. Bonds3

About 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride (PubChem CID 119413025) has the molecular formula C14H18BrCl2N3OS and a molecular weight of 427.20 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride
PubChem CID119413025
Molecular FormulaC14H18BrCl2N3OS
Molecular Weight427.20 g/mol
Exact Mass424.97
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCN(C(=O)CCc2nc3cc(Br)ccc3s2)C1
InChIInChI=1S/C14H16BrN3OS.2ClH/c15-9-1-2-12-11(7-9)17-13(20-12)3-4-14(19)18-6-5-10(16)8-18;;/h1-2,7,10H,3-6,8,16H2;2*1H/t10-;;/m1../s1
InChIKeyAHVREHUWHSIGDP-YQFADDPSSA-N
XLogP3.39
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.20
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-1-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 124700424
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one
CID 119413521
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119411617
1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 119934303
3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride
CID 119537619
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406
1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one
CID 122149110
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119413337

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride (CID 119413025) is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride is Cl.Cl.N[C@@H]1CCN(C(=O)CCc2nc3cc(Br)ccc3s2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride?
The InChIKey is AHVREHUWHSIGDP-YQFADDPSSA-N. The full InChI is InChI=1S/C14H16BrN3OS.2ClH/c15-9-1-2-12-11(7-9)17-13(20-12)3-4-14(19)18-6-5-10(16)8-18;;/h1-2,7,10H,3-6,8,16H2;2*1H/t10-;;/m1../s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride has a molecular weight of 427.20 g/mol, XLogP of 3.39, 3 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]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119413025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).