4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride

C18H19ClF2N4OS — CID 66797353

IUPAC4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCc1ncccc1OCC1CNCCN1c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C18H18F2N4OS.ClH/c1-11-15(3-2-4-22-11)25-10-13-9-21-5-6-24(13)18-23-17-14(20)7-12(19)8-16(17)26-18;/h2-4,7-8,13,21H,5-6,9-10H2,1H3;1H
InChIKeyBMJOPZHPKZTEDU-UHFFFAOYSA-N
MW412.89 g/mol
LogP3.56
Rot. Bonds4

About 4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride

4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride (PubChem CID 66797353) has the molecular formula C18H19ClF2N4OS and a molecular weight of 412.89 g/mol. Its IUPAC name is 4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
PubChem CID66797353
Molecular FormulaC18H19ClF2N4OS
Molecular Weight412.89 g/mol
Exact Mass412.09
IUPAC Name4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCc1ncccc1OCC1CNCCN1c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C18H18F2N4OS.ClH/c1-11-15(3-2-4-22-11)25-10-13-9-21-5-6-24(13)18-23-17-14(20)7-12(19)8-16(17)26-18;/h2-4,7-8,13,21H,5-6,9-10H2,1H3;1H
InChIKeyBMJOPZHPKZTEDU-UHFFFAOYSA-N
XLogP3.56
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride (CID 66797353) is 4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride is Cc1ncccc1OCC1CNCCN1c1nc2c(F)cc(F)cc2s1.Cl.
What is the InChIKey of 4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The InChIKey is BMJOPZHPKZTEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4OS.ClH/c1-11-15(3-2-4-22-11)25-10-13-9-21-5-6-24(13)18-23-17-14(20)7-12(19)8-16(17)26-18;/h2-4,7-8,13,21H,5-6,9-10H2,1H3;1H.
What are the key properties of 4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride has a molecular weight of 412.89 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 66797353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).