2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C17H21N3O3S2 — CID 51545268

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O3S2/c21-16(18-12-7-9-25(22,23)11-12)10-20-8-3-5-14(20)17-19-13-4-1-2-6-15(13)24-17/h1-2,4,6,12,14H,3,5,7-11H2,(H,18,21)/t12-,14-/m1/s1
InChIKeyRCRPUMKCTQRJKC-TZMCWYRMSA-N
MW379.51 g/mol
LogP1.74
Rot. Bonds4

About 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 51545268) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID51545268
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O3S2/c21-16(18-12-7-9-25(22,23)11-12)10-20-8-3-5-14(20)17-19-13-4-1-2-6-15(13)24-17/h1-2,4,6,12,14H,3,5,7-11H2,(H,18,21)/t12-,14-/m1/s1
InChIKeyRCRPUMKCTQRJKC-TZMCWYRMSA-N
XLogP1.74
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11932295
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetamide
CID 78817131
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
2-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 124732262
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 11936952
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 11936958
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 41321083
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 51545268) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is RCRPUMKCTQRJKC-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c21-16(18-12-7-9-25(22,23)11-12)10-20-8-3-5-14(20)17-19-13-4-1-2-6-15(13)24-17/h1-2,4,6,12,14H,3,5,7-11H2,(H,18,21)/t12-,14-/m1/s1.
What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 379.51 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 51545268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).