N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide

C22H25N3O3S — CID 121109264

IUPACN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NCC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25N3O3S/c1-27-17-7-5-8-18(28-2)20(17)21(26)23-14-15-10-12-25(13-11-15)22-24-16-6-3-4-9-19(16)29-22/h3-9,15H,10-14H2,1-2H3,(H,23,26)
InChIKeyLMVYMZSISYIVDK-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.96
Rot. Bonds6

About N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide (PubChem CID 121109264) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide
PubChem CID121109264
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NCC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25N3O3S/c1-27-17-7-5-8-18(28-2)20(17)21(26)23-14-15-10-12-25(13-11-15)22-24-16-6-3-4-9-19(16)29-22/h3-9,15H,10-14H2,1-2H3,(H,23,26)
InChIKeyLMVYMZSISYIVDK-UHFFFAOYSA-N
XLogP3.96
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 121109207
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 121109275
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-chlorobenzamide
CID 121109215
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]furan-2-carboxamide
CID 121109173
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 121107937
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-propylbenzamide
CID 121109224
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-methylthiophene-2-carboxamide
CID 121109190
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882
(E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 121109305
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide (CID 121109264) is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NCC1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide?
The InChIKey is LMVYMZSISYIVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-27-17-7-5-8-18(28-2)20(17)21(26)23-14-15-10-12-25(13-11-15)22-24-16-6-3-4-9-19(16)29-22/h3-9,15H,10-14H2,1-2H3,(H,23,26).
What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide?
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide has a molecular weight of 411.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 121109264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).