4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol

C15H20N2OS — CID 110931453

IUPAC4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
SMILESOCCCCN1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C15H20N2OS/c18-11-4-3-9-17-10-5-7-13(17)15-16-12-6-1-2-8-14(12)19-15/h1-2,6,8,13,18H,3-5,7,9-11H2
InChIKeyPNNNEPSUJRCOJF-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.21
Rot. Bonds5

About 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol

4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol (PubChem CID 110931453) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
PubChem CID110931453
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
SMILESOCCCCN1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C15H20N2OS/c18-11-4-3-9-17-10-5-7-13(17)15-16-12-6-1-2-8-14(12)19-15/h1-2,6,8,13,18H,3-5,7,9-11H2
InChIKeyPNNNEPSUJRCOJF-UHFFFAOYSA-N
XLogP3.21
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.21
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

3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
CID 26607611
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
3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982273
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate
CID 95339244
butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate
CID 78823435
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol (CID 110931453) is 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol is OCCCCN1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol?
The InChIKey is PNNNEPSUJRCOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c18-11-4-3-9-17-10-5-7-13(17)15-16-12-6-1-2-8-14(12)19-15/h1-2,6,8,13,18H,3-5,7,9-11H2.
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol?
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol has a molecular weight of 276.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol is sourced from PubChem (CID 110931453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).