ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate

C19H25N3O2S — CID 74927118

IUPACethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC(N4CCCCC4)C3)sc2c1
InChIInChI=1S/C19H25N3O2S/c1-2-24-18(23)14-6-7-16-17(12-14)25-19(20-16)22-11-8-15(13-22)21-9-4-3-5-10-21/h6-7,12,15H,2-5,8-11,13H2,1H3
InChIKeyNPOADTUZNKFGTN-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.54
Rot. Bonds4

About ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate (PubChem CID 74927118) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
PubChem CID74927118
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Nameethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC(N4CCCCC4)C3)sc2c1
InChIInChI=1S/C19H25N3O2S/c1-2-24-18(23)14-6-7-16-17(12-14)25-19(20-16)22-11-8-15(13-22)21-9-4-3-5-10-21/h6-7,12,15H,2-5,8-11,13H2,1H3
InChIKeyNPOADTUZNKFGTN-UHFFFAOYSA-N
XLogP3.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 59625687
methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 167841074
6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3-benzothiazole
CID 171702282
ethyl 2-[4-[(2,6-difluorobenzoyl)amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 165390342
6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid
CID 66905757
ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 156776619
6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole
CID 66905916
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole
CID 23728788
ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate
CID 164875141
2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one
CID 66905638
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 68654949

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate (CID 74927118) is ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(N3CCC(N4CCCCC4)C3)sc2c1.
What is the InChIKey of ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is NPOADTUZNKFGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-2-24-18(23)14-6-7-16-17(12-14)25-19(20-16)22-11-8-15(13-22)21-9-4-3-5-10-21/h6-7,12,15H,2-5,8-11,13H2,1H3.
What are the key properties of ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 359.50 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 74927118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).