methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate

C18H23N3O2S — CID 167841074

IUPACmethyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCC(CN4CCCC4)C3)sc2c1
InChIInChI=1S/C18H23N3O2S/c1-23-17(22)14-4-5-15-16(10-14)24-18(19-15)21-9-6-13(12-21)11-20-7-2-3-8-20/h4-5,10,13H,2-3,6-9,11-12H2,1H3
InChIKeyRMRMWIYYHZOFBS-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.01
Rot. Bonds4

About methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate

methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 167841074) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate
PubChem CID167841074
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Namemethyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCC(CN4CCCC4)C3)sc2c1
InChIInChI=1S/C18H23N3O2S/c1-23-17(22)14-4-5-15-16(10-14)24-18(19-15)21-9-6-13(12-21)11-20-7-2-3-8-20/h4-5,10,13H,2-3,6-9,11-12H2,1H3
InChIKeyRMRMWIYYHZOFBS-UHFFFAOYSA-N
XLogP3.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 74927118
methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate
CID 154773094
methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate
CID 156503880
methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 166609003
methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
CID 90609797
methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate
CID 90610013
(2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 153407312
N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 156601314
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
2-piperidin-1-yl-N-propan-2-yl-1,3-benzothiazole-6-carboxamide
CID 20889589
(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039038
(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid
CID 94216624

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate (CID 167841074) is methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(N3CCC(CN4CCCC4)C3)sc2c1.
What is the InChIKey of methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is RMRMWIYYHZOFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-23-17(22)14-4-5-15-16(10-14)24-18(19-15)21-9-6-13(12-21)11-20-7-2-3-8-20/h4-5,10,13H,2-3,6-9,11-12H2,1H3.
What are the key properties of methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate?
methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 345.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 167841074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).