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

C22H24ClN3O2S — CID 22422121

IUPACN-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc2nc(N3CCCC(C(=O)NCCc4ccc(Cl)cc4)C3)sc2c1
InChIInChI=1S/C22H24ClN3O2S/c1-28-18-8-9-19-20(13-18)29-22(25-19)26-12-2-3-16(14-26)21(27)24-11-10-15-4-6-17(23)7-5-15/h4-9,13,16H,2-3,10-12,14H2,1H3,(H,24,27)
InChIKeyYSWRPUBHTMSFCB-UHFFFAOYSA-N
MW429.97 g/mol
LogP4.53
Rot. Bonds6

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

N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 22422121) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID22422121
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc2nc(N3CCCC(C(=O)NCCc4ccc(Cl)cc4)C3)sc2c1
InChIInChI=1S/C22H24ClN3O2S/c1-28-18-8-9-19-20(13-18)29-22(25-19)26-12-2-3-16(14-26)21(27)24-11-10-15-4-6-17(23)7-5-15/h4-9,13,16H,2-3,10-12,14H2,1H3,(H,24,27)
InChIKeyYSWRPUBHTMSFCB-UHFFFAOYSA-N
XLogP4.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide
CID 90612068
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 15992581
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 90612016
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90604215
N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 156601314
(3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
CID 53495665
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 90612073
N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 20883987
(3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 98460153
N-[3-[cyclohexyl(methyl)amino]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 126478993
(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid
CID 94216624
(3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 7436396

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 22422121) is N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is COc1ccc2nc(N3CCCC(C(=O)NCCc4ccc(Cl)cc4)C3)sc2c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is YSWRPUBHTMSFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-28-18-8-9-19-20(13-18)29-22(25-19)26-12-2-3-16(14-26)21(27)24-11-10-15-4-6-17(23)7-5-15/h4-9,13,16H,2-3,10-12,14H2,1H3,(H,24,27).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 429.97 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 22422121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).