N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide

C23H26ClN3O2S — CID 121109315

IUPACN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H26ClN3O2S/c1-23(2,29-18-9-7-17(24)8-10-18)21(28)25-15-16-11-13-27(14-12-16)22-26-19-5-3-4-6-20(19)30-22/h3-10,16H,11-15H2,1-2H3,(H,25,28)
InChIKeyBLAKYYGXEHMVLC-UHFFFAOYSA-N
MW444.00 g/mol
LogP5.14
Rot. Bonds6

About N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide (PubChem CID 121109315) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide
PubChem CID121109315
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H26ClN3O2S/c1-23(2,29-18-9-7-17(24)8-10-18)21(28)25-15-16-11-13-27(14-12-16)22-26-19-5-3-4-6-20(19)30-22/h3-10,16H,11-15H2,1-2H3,(H,25,28)
InChIKeyBLAKYYGXEHMVLC-UHFFFAOYSA-N
XLogP5.14
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 ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide with MolForge

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Related Compounds

tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
2-(4-chlorophenoxy)-2-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide
CID 86263583
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 121109275
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-chlorobenzamide
CID 121109215
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide
CID 121107925
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(4-ethoxyphenyl)oxamide
CID 73167610
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide
CID 121109264
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 121109207
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 121107937

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide (CID 121109315) is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The InChIKey is BLAKYYGXEHMVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-23(2,29-18-9-7-17(24)8-10-18)21(28)25-15-16-11-13-27(14-12-16)22-26-19-5-3-4-6-20(19)30-22/h3-10,16H,11-15H2,1-2H3,(H,25,28).
What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide has a molecular weight of 444.00 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide is sourced from PubChem (CID 121109315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).