N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide

C23H25N3O2S — CID 26755539

IUPACN-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1ccccc1
InChIInChI=1S/C23H25N3O2S/c1-16(27)24-20(17-8-3-2-4-9-17)14-22(28)26-13-7-10-18(15-26)23-25-19-11-5-6-12-21(19)29-23/h2-6,8-9,11-12,18,20H,7,10,13-15H2,1H3,(H,24,27)/t18-,20-/m0/s1
InChIKeyAHBLHGJXHMMMRV-ICSRJNTNSA-N
MW407.54 g/mol
LogP4.27
Rot. Bonds5

About N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide

N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide (PubChem CID 26755539) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
PubChem CID26755539
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1ccccc1
InChIInChI=1S/C23H25N3O2S/c1-16(27)24-20(17-8-3-2-4-9-17)14-22(28)26-13-7-10-18(15-26)23-25-19-11-5-6-12-21(19)29-23/h2-6,8-9,11-12,18,20H,7,10,13-15H2,1H3,(H,24,27)/t18-,20-/m0/s1
InChIKeyAHBLHGJXHMMMRV-ICSRJNTNSA-N
XLogP4.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772647
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
N-[(1S)-3-oxo-1-phenyl-3-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propyl]acetamide
CID 36940029
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 8636822
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 9235851
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate
CID 39335890
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide?
The IUPAC name of N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide (CID 26755539) is N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide.
What is the SMILES notation for N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide?
The canonical SMILES for N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide is CC(=O)N[C@@H](CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide?
The InChIKey is AHBLHGJXHMMMRV-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16(27)24-20(17-8-3-2-4-9-17)14-22(28)26-13-7-10-18(15-26)23-25-19-11-5-6-12-21(19)29-23/h2-6,8-9,11-12,18,20H,7,10,13-15H2,1H3,(H,24,27)/t18-,20-/m0/s1.
What are the key properties of N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide?
N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide is sourced from PubChem (CID 26755539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).