2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole

C21H22F2N2O2S — CID 8710832

IUPAC2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole
SMILESCOc1cc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)ccc1OC(F)F
InChIInChI=1S/C21H22F2N2O2S/c1-26-18-11-14(8-9-17(18)27-21(22)23)12-25-10-4-5-15(13-25)20-24-16-6-2-3-7-19(16)28-20/h2-3,6-9,11,15,21H,4-5,10,12-13H2,1H3/t15-/m1/s1
InChIKeyMIRCISWLUUZLOG-OAHLLOKOSA-N
MW404.48 g/mol
LogP5.29
Rot. Bonds6

About 2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole

2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole (PubChem CID 8710832) has the molecular formula C21H22F2N2O2S and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole
PubChem CID8710832
Molecular FormulaC21H22F2N2O2S
Molecular Weight404.48 g/mol
Exact Mass404.14
IUPAC Name2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole
SMILESCOc1cc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)ccc1OC(F)F
InChIInChI=1S/C21H22F2N2O2S/c1-26-18-11-14(8-9-17(18)27-21(22)23)12-25-10-4-5-15(13-25)20-24-16-6-2-3-7-19(16)28-20/h2-3,6-9,11,15,21H,4-5,10,12-13H2,1H3/t15-/m1/s1
InChIKeyMIRCISWLUUZLOG-OAHLLOKOSA-N
XLogP5.29
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
Jnj-26993135
CID 11245596
GW-610
CID 6712941
2-(1-(4-Piperonyl)piperazinyl)benzothiazole
CID 127902
2-(1,3-Benzodioxol-5-yl)-1,3-benzothiazole
CID 781196
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-ol
CID 11416924
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-ol
CID 11473281
1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidine-4-carboxamide
CID 24901590
N-(1-{[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)acetamide
CID 24901591
2-(3,4-Diethoxyphenyl)-5-fluorobenzothiazole
CID 11666845

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole (CID 8710832) is 2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole is COc1cc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)ccc1OC(F)F.
What is the InChIKey of 2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole?
The InChIKey is MIRCISWLUUZLOG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22F2N2O2S/c1-26-18-11-14(8-9-17(18)27-21(22)23)12-25-10-4-5-15(13-25)20-24-16-6-2-3-7-19(16)28-20/h2-3,6-9,11,15,21H,4-5,10,12-13H2,1H3/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole?
2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole has a molecular weight of 404.48 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 8710832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).