1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide

C21H22ClN3O2S — CID 4609437

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C21H22ClN3O2S/c1-27-18-5-3-2-4-15(18)13-23-20(26)14-8-10-25(11-9-14)21-24-17-7-6-16(22)12-19(17)28-21/h2-7,12,14H,8-11,13H2,1H3,(H,23,26)
InChIKeyUSRSPTBSXCVPQU-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.49
Rot. Bonds5

About 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide

1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 4609437) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID4609437
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C21H22ClN3O2S/c1-27-18-5-3-2-4-15(18)13-23-20(26)14-8-10-25(11-9-14)21-24-17-7-6-16(22)12-19(17)28-21/h2-7,12,14H,8-11,13H2,1H3,(H,23,26)
InChIKeyUSRSPTBSXCVPQU-UHFFFAOYSA-N
XLogP4.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 20886703
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(2-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 20886718
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 90611479
1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 90611413
N-[(3-chlorophenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 122176207
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 90609784
N-[(2-fluorophenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604200
N-[2-(4-chlorophenyl)ethyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611356
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 121109275
N-[(2-chlorophenyl)methyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128419
N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611359
1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide
CID 121128341

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 4609437) is 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide is COc1ccccc1CNC(=O)C1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is USRSPTBSXCVPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-27-18-5-3-2-4-15(18)13-23-20(26)14-8-10-25(11-9-14)21-24-17-7-6-16(22)12-19(17)28-21/h2-7,12,14H,8-11,13H2,1H3,(H,23,26).
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide?
1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 4609437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).