N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide

C20H21N3O2S2 — CID 51311903

IUPACN-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCCC1c1nc2ccccc2s1)c1cccs1
InChIInChI=1S/C20H21N3O2S2/c1-13(24)21-15(17-9-5-11-26-17)12-19(25)23-10-4-7-16(23)20-22-14-6-2-3-8-18(14)27-20/h2-3,5-6,8-9,11,15-16H,4,7,10,12H2,1H3,(H,21,24)
InChIKeyNVRBPUGPVBUIBU-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.29
Rot. Bonds5

About N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide

N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide (PubChem CID 51311903) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
PubChem CID51311903
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC NameN-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCCC1c1nc2ccccc2s1)c1cccs1
InChIInChI=1S/C20H21N3O2S2/c1-13(24)21-15(17-9-5-11-26-17)12-19(25)23-10-4-7-16(23)20-22-14-6-2-3-8-18(14)27-20/h2-3,5-6,8-9,11,15-16H,4,7,10,12H2,1H3,(H,21,24)
InChIKeyNVRBPUGPVBUIBU-UHFFFAOYSA-N
XLogP4.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]-1-thiophen-2-ylpropyl]acetamide
CID 95124338
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
N-[(1S)-3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 95569624
N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 38609029
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 134059888
N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 26755539
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-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 52500324
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The IUPAC name of N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide (CID 51311903) is N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide.
What is the SMILES notation for N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The canonical SMILES for N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide is CC(=O)NC(CC(=O)N1CCCC1c1nc2ccccc2s1)c1cccs1.
What is the InChIKey of N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The InChIKey is NVRBPUGPVBUIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-13(24)21-15(17-9-5-11-26-17)12-19(25)23-10-4-7-16(23)20-22-14-6-2-3-8-18(14)27-20/h2-3,5-6,8-9,11,15-16H,4,7,10,12H2,1H3,(H,21,24).
What are the key properties of N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide is sourced from PubChem (CID 51311903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).