3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride

C18H26Cl2N4OS — CID 120982273

IUPAC3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCCC1c1nc2ccccc2s1)N1CCNCC1
InChIInChI=1S/C18H24N4OS.2ClH/c23-17(22-12-8-19-9-13-22)7-11-21-10-3-5-15(21)18-20-14-4-1-2-6-16(14)24-18;;/h1-2,4,6,15,19H,3,5,7-13H2;2*1H
InChIKeyCWOXQLRKCMMFPX-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.10
Rot. Bonds4

About 3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride

3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride (PubChem CID 120982273) has the molecular formula C18H26Cl2N4OS and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
PubChem CID120982273
Molecular FormulaC18H26Cl2N4OS
Molecular Weight417.41 g/mol
Exact Mass416.12
IUPAC Name3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCCC1c1nc2ccccc2s1)N1CCNCC1
InChIInChI=1S/C18H24N4OS.2ClH/c23-17(22-12-8-19-9-13-22)7-11-21-10-3-5-15(21)18-20-14-4-1-2-6-16(14)24-18;;/h1-2,4,6,15,19H,3,5,7-13H2;2*1H
InChIKeyCWOXQLRKCMMFPX-UHFFFAOYSA-N
XLogP3.10
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
CID 110931453
methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate
CID 95339244
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9135310
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
CID 26607611
4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 84909068
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-piperazin-1-yl-3-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 120982588

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride (CID 120982273) is 3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride is Cl.Cl.O=C(CCN1CCCC1c1nc2ccccc2s1)N1CCNCC1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The InChIKey is CWOXQLRKCMMFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.2ClH/c23-17(22-12-8-19-9-13-22)7-11-21-10-3-5-15(21)18-20-14-4-1-2-6-16(14)24-18;;/h1-2,4,6,15,19H,3,5,7-13H2;2*1H.
What are the key properties of 3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride has a molecular weight of 417.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 120982273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).