1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone

C20H17N3O2S — CID 41105399

IUPAC1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H17N3O2S/c24-19(12-15-13-6-1-3-9-17(13)25-22-15)23-11-5-8-16(23)20-21-14-7-2-4-10-18(14)26-20/h1-4,6-7,9-10,16H,5,8,11-12H2/t16-/m1/s1
InChIKeyCFNHSJZNIWPION-MRXNPFEDSA-N
MW363.44 g/mol
LogP4.34
Rot. Bonds3

About 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone

1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone (PubChem CID 41105399) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
PubChem CID41105399
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H17N3O2S/c24-19(12-15-13-6-1-3-9-17(13)25-22-15)23-11-5-8-16(23)20-21-14-7-2-4-10-18(14)26-20/h1-4,6-7,9-10,16H,5,8,11-12H2/t16-/m1/s1
InChIKeyCFNHSJZNIWPION-MRXNPFEDSA-N
XLogP4.34
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 41111587
2-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]-3-methylquinazolin-4-one
CID 126949257
2-(1,2-benzoxazol-3-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61410913
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 4881047
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 41411146
2-(1,2-benzoxazol-3-yl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421293
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone?
The IUPAC name of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone (CID 41105399) is 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone is O=C(Cc1noc2ccccc12)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone?
The InChIKey is CFNHSJZNIWPION-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17N3O2S/c24-19(12-15-13-6-1-3-9-17(13)25-22-15)23-11-5-8-16(23)20-21-14-7-2-4-10-18(14)26-20/h1-4,6-7,9-10,16H,5,8,11-12H2/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone?
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone has a molecular weight of 363.44 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone is sourced from PubChem (CID 41105399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).