3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride

C16H22BrCl2N3OS — CID 119537619

IUPAC3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1nc2cc(Br)ccc2s1)NCCC1CCNC1
InChIInChI=1S/C16H20BrN3OS.2ClH/c17-12-1-2-14-13(9-12)20-16(22-14)4-3-15(21)19-8-6-11-5-7-18-10-11;;/h1-2,9,11,18H,3-8,10H2,(H,19,21);2*1H
InChIKeyOIKDQZDVYBURJQ-UHFFFAOYSA-N
MW455.25 g/mol
LogP3.95
Rot. Bonds6

About 3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride

3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride (PubChem CID 119537619) has the molecular formula C16H22BrCl2N3OS and a molecular weight of 455.25 g/mol. Its IUPAC name is 3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride
PubChem CID119537619
Molecular FormulaC16H22BrCl2N3OS
Molecular Weight455.25 g/mol
Exact Mass453.00
IUPAC Name3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1nc2cc(Br)ccc2s1)NCCC1CCNC1
InChIInChI=1S/C16H20BrN3OS.2ClH/c17-12-1-2-14-13(9-12)20-16(22-14)4-3-15(21)19-8-6-11-5-7-18-10-11;;/h1-2,9,11,18H,3-8,10H2,(H,19,21);2*1H
InChIKeyOIKDQZDVYBURJQ-UHFFFAOYSA-N
XLogP3.95
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.25
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole
CID 62216200
3-(4-bromo-3-methylphenyl)-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119535206
3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid
CID 119236798
3-(2,4-dimethylphenyl)-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119534079
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-bromo-1,3-benzothiazol-2-yl)propan-1-one;dihydrochloride
CID 119413025
3-(4-chlorophenyl)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119534078
5-bromo-N-(2-pyrrolidin-3-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119533543
4-bromo-2-chloro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63630406
2-(3,4-dichlorophenoxy)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
CID 119534551
2-(4-bromophenyl)-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119557338
2,5-dibromo-N-(2-pyrrolidin-3-ylethyl)thiophene-3-carboxamide;hydrochloride
CID 119536966
2-(3-bromophenoxy)-N-(2-piperidin-3-ylethyl)acetamide
CID 119557900

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride?
The IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride (CID 119537619) is 3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride.
What is the SMILES notation for 3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride?
The canonical SMILES for 3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride is Cl.Cl.O=C(CCc1nc2cc(Br)ccc2s1)NCCC1CCNC1.
What is the InChIKey of 3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride?
The InChIKey is OIKDQZDVYBURJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3OS.2ClH/c17-12-1-2-14-13(9-12)20-16(22-14)4-3-15(21)19-8-6-11-5-7-18-10-11;;/h1-2,9,11,18H,3-8,10H2,(H,19,21);2*1H.
What are the key properties of 3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride?
3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride has a molecular weight of 455.25 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride is sourced from PubChem (CID 119537619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).