N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide

C23H26ClN3O2S — CID 71011039

IUPACN-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide
SMILESCC[C@H]1C[C@@H](NC(C)=O)CCN1Cc1ccc(Oc2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C23H26ClN3O2S/c1-3-18-13-17(25-15(2)28)11-12-27(18)14-16-7-9-19(10-8-16)29-23-26-22-20(24)5-4-6-21(22)30-23/h4-10,17-18H,3,11-14H2,1-2H3,(H,25,28)/t17-,18-/m0/s1
InChIKeyARMYWXJKPXVBMY-ROUUACIJSA-N
MW444.00 g/mol
LogP5.62
Rot. Bonds6

About N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide

N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide (PubChem CID 71011039) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide
PubChem CID71011039
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC NameN-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide
SMILESCC[C@H]1C[C@@H](NC(C)=O)CCN1Cc1ccc(Oc2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C23H26ClN3O2S/c1-3-18-13-17(25-15(2)28)11-12-27(18)14-16-7-9-19(10-8-16)29-23-26-22-20(24)5-4-6-21(22)30-23/h4-10,17-18H,3,11-14H2,1-2H3,(H,25,28)/t17-,18-/m0/s1
InChIKeyARMYWXJKPXVBMY-ROUUACIJSA-N
XLogP5.62
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.00
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide?
The IUPAC name of N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide (CID 71011039) is N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide is CC[C@H]1C[C@@H](NC(C)=O)CCN1Cc1ccc(Oc2nc3c(Cl)cccc3s2)cc1.
What is the InChIKey of N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide?
The InChIKey is ARMYWXJKPXVBMY-ROUUACIJSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-3-18-13-17(25-15(2)28)11-12-27(18)14-16-7-9-19(10-8-16)29-23-26-22-20(24)5-4-6-21(22)30-23/h4-10,17-18H,3,11-14H2,1-2H3,(H,25,28)/t17-,18-/m0/s1.
What are the key properties of N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide?
N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide has a molecular weight of 444.00 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide is sourced from PubChem (CID 71011039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).