ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate

C20H26N4O3S — CID 16566238

IUPACethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCCC2c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H26N4O3S/c1-2-27-20(26)23-12-10-22(11-13-23)18(25)14-24-9-5-7-16(24)19-21-15-6-3-4-8-17(15)28-19/h3-4,6,8,16H,2,5,7,9-14H2,1H3
InChIKeyNCJCDEUKJOHSEN-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.73
Rot. Bonds4

About ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 16566238) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID16566238
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Nameethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCCC2c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H26N4O3S/c1-2-27-20(26)23-12-10-22(11-13-23)18(25)14-24-9-5-7-16(24)19-21-15-6-3-4-8-17(15)28-19/h3-4,6,8,16H,2,5,7,9-14H2,1H3
InChIKeyNCJCDEUKJOHSEN-UHFFFAOYSA-N
XLogP2.73
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
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
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
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-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate
CID 124887014
butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate
CID 78823435
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385
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-(2,6-diethylphenyl)acetamide
CID 9033327

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate (CID 16566238) is ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2CCCC2c2nc3ccccc3s2)CC1.
What is the InChIKey of ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is NCJCDEUKJOHSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-2-27-20(26)23-12-10-22(11-13-23)18(25)14-24-9-5-7-16(24)19-21-15-6-3-4-8-17(15)28-19/h3-4,6,8,16H,2,5,7,9-14H2,1H3.
What are the key properties of ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 16566238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).