6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride

C18H21ClN4O2S — CID 66797847

IUPAC6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCOc1ccc2nc(N3CCNC[C@@H]3COc3cccnc3)sc2c1.Cl
InChIInChI=1S/C18H20N4O2S.ClH/c1-23-14-4-5-16-17(9-14)25-18(21-16)22-8-7-20-10-13(22)12-24-15-3-2-6-19-11-15;/h2-6,9,11,13,20H,7-8,10,12H2,1H3;1H/t13-;/m1./s1
InChIKeyWVUAJTKMQULXHI-BTQNPOSSSA-N
MW392.91 g/mol
LogP2.98
Rot. Bonds5

About 6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride

6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride (PubChem CID 66797847) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
PubChem CID66797847
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCOc1ccc2nc(N3CCNC[C@@H]3COc3cccnc3)sc2c1.Cl
InChIInChI=1S/C18H20N4O2S.ClH/c1-23-14-4-5-16-17(9-14)25-18(21-16)22-8-7-20-10-13(22)12-24-15-3-2-6-19-11-15;/h2-6,9,11,13,20H,7-8,10,12H2,1H3;1H/t13-;/m1./s1
InChIKeyWVUAJTKMQULXHI-BTQNPOSSSA-N
XLogP2.98
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride with MolForge

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Related Compounds

Sotuletinib
CID 46184986
n-(4-{[6-(4-Phenylpiperazin-1-yl)pyrimidin-4-yl]oxy}-1,3-benzothiazol-2-yl)acetamide
CID 10095108
[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol
CID 46209386
N-(4-(3-morpholinopyridin-2-yloxy)phenyl)benzo[d]thiazol-2-amine
CID 59327176
trans-(1S,2S)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169350
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169477
6-Methoxy-N-(3-pyridinylmethyl)-2-benzothiazolamine
CID 834526
N-[4-({6-[4-(2,2-dimethylpropyl)piperazin-1-yl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide
CID 16748579
N-[4-({6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide
CID 16748580
N-[4-({6-[4-(propan-2-yl)piperazin-1-yl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide
CID 16748469
N,N-Dimethyl-6-[2-(1-piperidinyl)ethoxy]-1,3-benzothiazol-2-amine
CID 566936
4-methyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 24765183

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride (CID 66797847) is 6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride is COc1ccc2nc(N3CCNC[C@@H]3COc3cccnc3)sc2c1.Cl.
What is the InChIKey of 6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The InChIKey is WVUAJTKMQULXHI-BTQNPOSSSA-N. The full InChI is InChI=1S/C18H20N4O2S.ClH/c1-23-14-4-5-16-17(9-14)25-18(21-16)22-8-7-20-10-13(22)12-24-15-3-2-6-19-11-15;/h2-6,9,11,13,20H,7-8,10,12H2,1H3;1H/t13-;/m1./s1.
What are the key properties of 6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride has a molecular weight of 392.91 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 66797847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).