3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide

C18H25N3OS — CID 94810927

IUPAC3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide
SMILESCCN1CCC[C@H](CNC(=O)CCc2nc3ccccc3s2)C1
InChIInChI=1S/C18H25N3OS/c1-2-21-11-5-6-14(13-21)12-19-17(22)9-10-18-20-15-7-3-4-8-16(15)23-18/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H,19,22)/t14-/m1/s1
InChIKeyUQVMVNWCZBFDGL-CQSZACIVSA-N
MW331.48 g/mol
LogP3.08
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide (PubChem CID 94810927) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide
PubChem CID94810927
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide
SMILESCCN1CCC[C@H](CNC(=O)CCc2nc3ccccc3s2)C1
InChIInChI=1S/C18H25N3OS/c1-2-21-11-5-6-14(13-21)12-19-17(22)9-10-18-20-15-7-3-4-8-16(15)23-18/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H,19,22)/t14-/m1/s1
InChIKeyUQVMVNWCZBFDGL-CQSZACIVSA-N
XLogP3.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[[(3S)-oxolan-3-yl]methyl]propanamide
CID 94171701
N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine
CID 104631235
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;dihydrochloride
CID 119914687
N-[[(3R)-1-ethylpiperidin-3-yl]methyl]-2-phenylmethoxyacetamide
CID 94809339
N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-phenylmethoxyacetamide
CID 94809340
N-[(3R)-1-ethylpiperidin-3-yl]-1,3-benzothiazol-2-amine
CID 51983203
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
2-(1,3-benzothiazol-2-ylmethoxy)-N-(cyclopropylmethyl)acetamide
CID 24667090
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117
N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 94824651
3-(2-aminophenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]propanamide
CID 60857376

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide (CID 94810927) is 3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide is CCN1CCC[C@H](CNC(=O)CCc2nc3ccccc3s2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide?
The InChIKey is UQVMVNWCZBFDGL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-2-21-11-5-6-14(13-21)12-19-17(22)9-10-18-20-15-7-3-4-8-16(15)23-18/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H,19,22)/t14-/m1/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide has a molecular weight of 331.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide is sourced from PubChem (CID 94810927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).