3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole

C21H24N4S — CID 171359024

IUPAC3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole
SMILESc1ccc(N2CC[C@H](N3CCN(c4nsc5ccccc45)CC3)C2)cc1
InChIInChI=1S/C21H24N4S/c1-2-6-17(7-3-1)25-11-10-18(16-25)23-12-14-24(15-13-23)21-19-8-4-5-9-20(19)26-22-21/h1-9,18H,10-16H2/t18-/m0/s1
InChIKeyJNMLXXWPJYJFQA-SFHVURJKSA-N
MW364.52 g/mol
LogP3.70
Rot. Bonds3

About 3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole

3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 171359024) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is 3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID171359024
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC Name3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole
SMILESc1ccc(N2CC[C@H](N3CCN(c4nsc5ccccc45)CC3)C2)cc1
InChIInChI=1S/C21H24N4S/c1-2-6-17(7-3-1)25-11-10-18(16-25)23-12-14-24(15-13-23)21-19-8-4-5-9-20(19)26-22-21/h1-9,18H,10-16H2/t18-/m0/s1
InChIKeyJNMLXXWPJYJFQA-SFHVURJKSA-N
XLogP3.70
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-Piperazinyl)-1,2-benzisothiazole
CID 2772144
3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride
CID 11521711
2-{3-[4-(1,2-Benzisothiazole-3-yl)-1-piperazinyl]propyl}naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 15710737
trans-1-(4-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)cyclohexyl)-3-phenylurea
CID 86341996
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea
CID 86342094
trans-4-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)cyclohexylamine
CID 90213677
N-((1-benzylpiperidin-4-yl)methyl)benzo[d]isothiazol-3-amine
CID 46889746
3-[6-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]hexyl]-1H-benzimidazol-2-one
CID 156011936
N-[6-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]hexyl]-4-methyl-N-phenylbenzenesulfonamide
CID 156012823
3-[6-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]hexyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 156016142
N-[6-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]hexyl]benzenesulfonamide
CID 156016366
N-[6-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]hexyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 156020306

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole (CID 171359024) is 3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole is c1ccc(N2CC[C@H](N3CCN(c4nsc5ccccc45)CC3)C2)cc1.
What is the InChIKey of 3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is JNMLXXWPJYJFQA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4S/c1-2-6-17(7-3-1)25-11-10-18(16-25)23-12-14-24(15-13-23)21-19-8-4-5-9-20(19)26-22-21/h1-9,18H,10-16H2/t18-/m0/s1.
What are the key properties of 3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 364.52 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 171359024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).