6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride

C18H26ClN3OS — CID 120834995

IUPAC6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride
SMILESCOc1ccc2nc(CN3CCC(C4CCCN4)CC3)sc2c1.Cl
InChIInChI=1S/C18H25N3OS.ClH/c1-22-14-4-5-16-17(11-14)23-18(20-16)12-21-9-6-13(7-10-21)15-3-2-8-19-15;/h4-5,11,13,15,19H,2-3,6-10,12H2,1H3;1H
InChIKeyDTQVVIHGMDZIGC-UHFFFAOYSA-N
MW367.95 g/mol
LogP3.69
Rot. Bonds4

About 6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride

6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride (PubChem CID 120834995) has the molecular formula C18H26ClN3OS and a molecular weight of 367.95 g/mol. Its IUPAC name is 6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride
PubChem CID120834995
Molecular FormulaC18H26ClN3OS
Molecular Weight367.95 g/mol
Exact Mass367.15
IUPAC Name6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride
SMILESCOc1ccc2nc(CN3CCC(C4CCCN4)CC3)sc2c1.Cl
InChIInChI=1S/C18H25N3OS.ClH/c1-22-14-4-5-16-17(11-14)23-18(20-16)12-21-9-6-13(7-10-21)15-3-2-8-19-15;/h4-5,11,13,15,19H,2-3,6-10,12H2,1H3;1H
InChIKeyDTQVVIHGMDZIGC-UHFFFAOYSA-N
XLogP3.69
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.95
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]piperidin-4-amine;hydrochloride
CID 120834481
6-methoxy-2-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride
CID 120968147
6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 79511727
(3R)-1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]piperidin-3-amine
CID 120845980
6-methoxy-2-[[(3S)-3-methoxypiperidin-1-yl]methyl]-1,3-benzothiazole
CID 164640107
1-[(2-fluoro-4-methoxyphenyl)methyl]-4-pyrrolidin-2-ylpiperidine
CID 102877734
6-methoxy-2-(2-piperidin-2-ylethyl)-1,3-benzothiazole
CID 79511835
6-ethoxy-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
CID 79518989
[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-2-yl]methanamine
CID 120841920
N-ethyl-2,2,2-trifluoro-N-[[1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 126778728
2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole
CID 52991413
6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole
CID 123202651

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride (CID 120834995) is 6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride is COc1ccc2nc(CN3CCC(C4CCCN4)CC3)sc2c1.Cl.
What is the InChIKey of 6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride?
The InChIKey is DTQVVIHGMDZIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.ClH/c1-22-14-4-5-16-17(11-14)23-18(20-16)12-21-9-6-13(7-10-21)15-3-2-8-19-15;/h4-5,11,13,15,19H,2-3,6-10,12H2,1H3;1H.
What are the key properties of 6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride?
6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride has a molecular weight of 367.95 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 120834995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).