1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

C22H22F3N3O3S — CID 90612073

IUPAC1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc2nc(N3CCCC(C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)sc2c1
InChIInChI=1S/C22H22F3N3O3S/c1-30-17-8-9-18-19(11-17)32-21(27-18)28-10-2-3-15(13-28)20(29)26-12-14-4-6-16(7-5-14)31-22(23,24)25/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,26,29)
InChIKeyAOGCLVNNIBSNLW-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.74
Rot. Bonds6

About 1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 90612073) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
PubChem CID90612073
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc2nc(N3CCCC(C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)sc2c1
InChIInChI=1S/C22H22F3N3O3S/c1-30-17-8-9-18-19(11-17)32-21(27-18)28-10-2-3-15(13-28)20(29)26-12-14-4-6-16(7-5-14)31-22(23,24)25/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,26,29)
InChIKeyAOGCLVNNIBSNLW-UHFFFAOYSA-N
XLogP4.74
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 90604201
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 15992581
N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 22422121
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide
CID 90612068
N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 156601314
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 90612016
(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid
CID 94216624
(3R)-N-[(4-methoxyphenyl)methyl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperidine-3-carboxamide
CID 95117289
(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
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90604215
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-propylpiperidine-3-carboxamide
CID 20883813

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (CID 90612073) is 1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is COc1ccc2nc(N3CCCC(C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)sc2c1.
What is the InChIKey of 1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is AOGCLVNNIBSNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-30-17-8-9-18-19(11-17)32-21(27-18)28-10-2-3-15(13-28)20(29)26-12-14-4-6-16(7-5-14)31-22(23,24)25/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,26,29).
What are the key properties of 1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 90612073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).