2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole

C19H26FN3S — CID 164753774

IUPAC2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)NC1
InChIInChI=1S/C19H26FN3S/c1-13-3-5-15(21-12-13)14-4-6-17-16(11-14)22-18(24-17)19(20)7-9-23(2)10-8-19/h4,6,11,13,15,21H,3,5,7-10,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyIOFSMHUNPSGMQH-DZGCQCFKSA-N
MW347.50 g/mol
LogP4.25
Rot. Bonds2

About 2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole

2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (PubChem CID 164753774) has the molecular formula C19H26FN3S and a molecular weight of 347.50 g/mol. Its IUPAC name is 2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
PubChem CID164753774
Molecular FormulaC19H26FN3S
Molecular Weight347.50 g/mol
Exact Mass347.18
IUPAC Name2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)NC1
InChIInChI=1S/C19H26FN3S/c1-13-3-5-15(21-12-13)14-4-6-17-16(11-14)22-18(24-17)19(20)7-9-23(2)10-8-19/h4,6,11,13,15,21H,3,5,7-10,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyIOFSMHUNPSGMQH-DZGCQCFKSA-N
XLogP4.25
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole with MolForge

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Related Compounds

5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-amine
CID 164750164
N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine
CID 164751318
2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
CID 164753062
(2R)-N,N-dimethyl-1-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine
CID 164752974
5-(5-methylpiperidin-2-yl)-1,3-benzothiazole
CID 164750446
2-methyl-6-(5-methylpiperidin-2-yl)indazole
CID 171618705
tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169114844
CID 174054628
CID 174054628
2-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-6-[(2R,5S)-5-methylpiperidin-2-yl]indazole
CID 176754610
3-methyl-7-[(2R,5S)-5-methylpiperidin-2-yl]quinoline
CID 169113739
2-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzoxazole
CID 175627696
2-[(2R,5S)-2-[2-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxo-N-[1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridin-7-yl]acetamide;2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
CID 174054477

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (CID 164753774) is 2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole is C[C@H]1CC[C@H](c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)NC1.
What is the InChIKey of 2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?
The InChIKey is IOFSMHUNPSGMQH-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H26FN3S/c1-13-3-5-15(21-12-13)14-4-6-17-16(11-14)22-18(24-17)19(20)7-9-23(2)10-8-19/h4,6,11,13,15,21H,3,5,7-10,12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of 2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?
2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole has a molecular weight of 347.50 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 164753774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).