2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone

C17H21N3OS — CID 78790074

IUPAC2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1c1nc2ccccc2s1)N1CCCC1
InChIInChI=1S/C17H21N3OS/c21-16(19-9-3-4-10-19)12-20-11-5-7-14(20)17-18-13-6-1-2-8-15(13)22-17/h1-2,6,8,14H,3-5,7,9-12H2
InChIKeyXZILFXGZGBFHAQ-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.06
Rot. Bonds3

About 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 78790074) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID78790074
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1c1nc2ccccc2s1)N1CCCC1
InChIInChI=1S/C17H21N3OS/c21-16(19-9-3-4-10-19)12-20-11-5-7-14(20)17-18-13-6-1-2-8-15(13)22-17/h1-2,6,8,14H,3-5,7,9-12H2
InChIKeyXZILFXGZGBFHAQ-UHFFFAOYSA-N
XLogP3.06
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982273
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
CID 110931453
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9135747
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 9134895
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385
4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 84909068

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone (CID 78790074) is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCCC1c1nc2ccccc2s1)N1CCCC1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XZILFXGZGBFHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c21-16(19-9-3-4-10-19)12-20-11-5-7-14(20)17-18-13-6-1-2-8-15(13)22-17/h1-2,6,8,14H,3-5,7,9-12H2.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 315.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 78790074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).