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

C14H17BrN2OS — CID 169112279

IUPAC5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole
SMILESCO[C@@H]1CN(C)CC[C@H]1c1nc2cc(Br)ccc2s1
InChIInChI=1S/C14H17BrN2OS/c1-17-6-5-10(12(8-17)18-2)14-16-11-7-9(15)3-4-13(11)19-14/h3-4,7,10,12H,5-6,8H2,1-2H3/t10-,12-/m1/s1
InChIKeySOHPNJWXJOXOEY-ZYHUDNBSSA-N
MW341.27 g/mol
LogP3.49
Rot. Bonds2

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

5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole (PubChem CID 169112279) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole
PubChem CID169112279
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole
SMILESCO[C@@H]1CN(C)CC[C@H]1c1nc2cc(Br)ccc2s1
InChIInChI=1S/C14H17BrN2OS/c1-17-6-5-10(12(8-17)18-2)14-16-11-7-9(15)3-4-13(11)19-14/h3-4,7,10,12H,5-6,8H2,1-2H3/t10-,12-/m1/s1
InChIKeySOHPNJWXJOXOEY-ZYHUDNBSSA-N
XLogP3.49
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole
CID 164752769
5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole
CID 169112695
5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 43373632
2-methoxy-5-[[2-[(2R,5S)-2-[2-(3-methoxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 169112609
2-methoxy-5-[[2-[(2R,5S)-2-[2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 169112266
3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine
CID 55148266
1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168689967
2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 169112451
1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506318
[3-[(3R,4R)-3-methoxy-1-methylpiperidin-4-yl]phenyl]methanol
CID 54081141
5-bromo-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 63712462
2-[(3S,4S)-1,4-dimethylpyrrolidin-3-yl]-5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-1,3-benzothiazole
CID 169112319

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole (CID 169112279) is 5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole is CO[C@@H]1CN(C)CC[C@H]1c1nc2cc(Br)ccc2s1.
What is the InChIKey of 5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole?
The InChIKey is SOHPNJWXJOXOEY-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-17-6-5-10(12(8-17)18-2)14-16-11-7-9(15)3-4-13(11)19-14/h3-4,7,10,12H,5-6,8H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of 5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole?
5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole has a molecular weight of 341.27 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 169112279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).