1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide

C25H31N3O2S — CID 20883969

IUPAC1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCCOc1ccc(CCNC(=O)C2CCN(c3nc4c(C)cc(C)cc4s3)CC2)cc1
InChIInChI=1S/C25H31N3O2S/c1-4-30-21-7-5-19(6-8-21)9-12-26-24(29)20-10-13-28(14-11-20)25-27-23-18(3)15-17(2)16-22(23)31-25/h5-8,15-16,20H,4,9-14H2,1-3H3,(H,26,29)
InChIKeyMIHDQEVSRPZNDE-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.89
Rot. Bonds7

About 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 20883969) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide
PubChem CID20883969
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCCOc1ccc(CCNC(=O)C2CCN(c3nc4c(C)cc(C)cc4s3)CC2)cc1
InChIInChI=1S/C25H31N3O2S/c1-4-30-21-7-5-19(6-8-21)9-12-26-24(29)20-10-13-28(14-11-20)25-27-23-18(3)15-17(2)16-22(23)31-25/h5-8,15-16,20H,4,9-14H2,1-3H3,(H,26,29)
InChIKeyMIHDQEVSRPZNDE-UHFFFAOYSA-N
XLogP4.89
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 20883955
N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 20883987
N-[2-(4-chlorophenyl)ethyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611356
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 20883932
1-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
CID 90611407
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609517
N-[2-(4-ethoxyphenyl)ethyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carboxamide
CID 22519652
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 90611566
N-[2-(4-fluorophenoxy)ethyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611206
N-[2-(3,4-diethoxyphenyl)ethyl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperidine-4-carboxamide
CID 20952055
[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 20883887
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(oxan-4-yl)piperidine-4-carboxamide
CID 171995182

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide (CID 20883969) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide is CCOc1ccc(CCNC(=O)C2CCN(c3nc4c(C)cc(C)cc4s3)CC2)cc1.
What is the InChIKey of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is MIHDQEVSRPZNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-4-30-21-7-5-19(6-8-21)9-12-26-24(29)20-10-13-28(14-11-20)25-27-23-18(3)15-17(2)16-22(23)31-25/h5-8,15-16,20H,4,9-14H2,1-3H3,(H,26,29).
What are the key properties of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide?
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 20883969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).