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

C23H26ClN3OS — CID 20883987

IUPACN-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCc1cc(C)c2nc(N3CCCC(C(=O)NCCc4ccc(Cl)cc4)C3)sc2c1
InChIInChI=1S/C23H26ClN3OS/c1-15-12-16(2)21-20(13-15)29-23(26-21)27-11-3-4-18(14-27)22(28)25-10-9-17-5-7-19(24)8-6-17/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3,(H,25,28)
InChIKeyPENMBSDNENAQST-UHFFFAOYSA-N
MW428.00 g/mol
LogP5.14
Rot. Bonds5

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

N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 20883987) has the molecular formula C23H26ClN3OS and a molecular weight of 428.00 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID20883987
Molecular FormulaC23H26ClN3OS
Molecular Weight428.00 g/mol
Exact Mass427.15
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCc1cc(C)c2nc(N3CCCC(C(=O)NCCc4ccc(Cl)cc4)C3)sc2c1
InChIInChI=1S/C23H26ClN3OS/c1-15-12-16(2)21-20(13-15)29-23(26-21)27-11-3-4-18(14-27)22(28)25-10-9-17-5-7-19(24)8-6-17/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3,(H,25,28)
InChIKeyPENMBSDNENAQST-UHFFFAOYSA-N
XLogP5.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 22422121
(3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 92668164
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 20883969
(3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
CID 53495665
N-[2-(4-chlorophenyl)ethyl]-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxamide
CID 20907052
N-[2-(4-chlorophenyl)ethyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611356
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 90654569
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085637
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 20883955
(3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 7436396
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide
CID 90612068
(3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-propylpiperidine-3-carboxamide
CID 95090664

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 20883987) is N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is Cc1cc(C)c2nc(N3CCCC(C(=O)NCCc4ccc(Cl)cc4)C3)sc2c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is PENMBSDNENAQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3OS/c1-15-12-16(2)21-20(13-15)29-23(26-21)27-11-3-4-18(14-27)22(28)25-10-9-17-5-7-19(24)8-6-17/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 428.00 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20883987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).