[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate

C21H25N3O4S — CID 8567914

IUPAC[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESCN(Cc1nc2ccccc2s1)C(=O)COC(=O)[C@H]1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C21H25N3O4S/c1-23(12-18-22-16-8-4-5-9-17(16)29-18)20(26)13-28-21(27)14-10-19(25)24(11-14)15-6-2-3-7-15/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3/t14-/m0/s1
InChIKeyBHTDDXBAGPDHFC-AWEZNQCLSA-N
MW415.52 g/mol
LogP2.59
Rot. Bonds6

About [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate

[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 8567914) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
PubChem CID8567914
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESCN(Cc1nc2ccccc2s1)C(=O)COC(=O)[C@H]1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C21H25N3O4S/c1-23(12-18-22-16-8-4-5-9-17(16)29-18)20(26)13-28-21(27)14-10-19(25)24(11-14)15-6-2-3-7-15/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3/t14-/m0/s1
InChIKeyBHTDDXBAGPDHFC-AWEZNQCLSA-N
XLogP2.59
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzothiazol-2-yl)propyl 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 71888709
ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772958
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 94097425
N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 53498759
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581092
methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754643
(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8545686
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-ethoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 9392514
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
ethyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 94077568
(2-methyl-2-phenylpropyl) (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 97010220
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55557149

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (CID 8567914) is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is CN(Cc1nc2ccccc2s1)C(=O)COC(=O)[C@H]1CC(=O)N(C2CCCC2)C1.
What is the InChIKey of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BHTDDXBAGPDHFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-23(12-18-22-16-8-4-5-9-17(16)29-18)20(26)13-28-21(27)14-10-19(25)24(11-14)15-6-2-3-7-15/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3/t14-/m0/s1.
What are the key properties of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8567914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).