N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide

C21H21ClFN3O3S — CID 110162519

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide
SMILESC[C@]1(O)CN(CC(=O)Nc2nc3ccc(Cl)cc3s2)CC[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C21H21ClFN3O3S/c1-21(28)12-26(8-7-18(21)29-15-4-2-3-14(23)10-15)11-19(27)25-20-24-16-6-5-13(22)9-17(16)30-20/h2-6,9-10,18,28H,7-8,11-12H2,1H3,(H,24,25,27)/t18-,21-/m0/s1
InChIKeyFAHVWOALGKQWCD-RXVVDRJESA-N
MW449.94 g/mol
LogP3.93
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide (PubChem CID 110162519) has the molecular formula C21H21ClFN3O3S and a molecular weight of 449.94 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide
PubChem CID110162519
Molecular FormulaC21H21ClFN3O3S
Molecular Weight449.94 g/mol
Exact Mass449.10
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide
SMILESC[C@]1(O)CN(CC(=O)Nc2nc3ccc(Cl)cc3s2)CC[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C21H21ClFN3O3S/c1-21(28)12-26(8-7-18(21)29-15-4-2-3-14(23)10-15)11-19(27)25-20-24-16-6-5-13(22)9-17(16)30-20/h2-6,9-10,18,28H,7-8,11-12H2,1H3,(H,24,25,27)/t18-,21-/m0/s1
InChIKeyFAHVWOALGKQWCD-RXVVDRJESA-N
XLogP3.93
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide
CID 110162579
N-(2-fluoro-5-methylphenyl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide
CID 110162302
2-(4-aminopiperidin-1-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 79322232
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-hydroxypiperidin-1-yl)acetamide
CID 110881885
N-(6-chloro-1,3-benzothiazol-2-yl)-2-piperazin-1-ylacetamide
CID 43130620
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-ol
CID 110145939
N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide
CID 110162341
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 54466738
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-(1,3-thiazol-5-ylmethyl)piperidin-3-ol
CID 110145947
2-(2,2-dimethylmorpholin-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 37403117
N-(5-fluoro-2-methylphenyl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide
CID 110162295
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 110686662

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide (CID 110162519) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide is C[C@]1(O)CN(CC(=O)Nc2nc3ccc(Cl)cc3s2)CC[C@@H]1Oc1cccc(F)c1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide?
The InChIKey is FAHVWOALGKQWCD-RXVVDRJESA-N. The full InChI is InChI=1S/C21H21ClFN3O3S/c1-21(28)12-26(8-7-18(21)29-15-4-2-3-14(23)10-15)11-19(27)25-20-24-16-6-5-13(22)9-17(16)30-20/h2-6,9-10,18,28H,7-8,11-12H2,1H3,(H,24,25,27)/t18-,21-/m0/s1.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide has a molecular weight of 449.94 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide is sourced from PubChem (CID 110162519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).