N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide

C21H23N3O3S — CID 34729697

IUPACN-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1)c1cccs1
InChIInChI=1S/C21H23N3O3S/c1-14(25)22-17(19-9-5-11-28-19)12-20(26)24-10-4-6-15(13-24)21-23-16-7-2-3-8-18(16)27-21/h2-3,5,7-9,11,15,17H,4,6,10,12-13H2,1H3,(H,22,25)/t15-,17+/m1/s1
InChIKeyOJNYTXTVBDHBAF-WBVHZDCISA-N
MW397.50 g/mol
LogP3.86
Rot. Bonds5

About N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide

N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide (PubChem CID 34729697) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
PubChem CID34729697
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1)c1cccs1
InChIInChI=1S/C21H23N3O3S/c1-14(25)22-17(19-9-5-11-28-19)12-20(26)24-10-4-6-15(13-24)21-23-16-7-2-3-8-18(16)27-21/h2-3,5,7-9,11,15,17H,4,6,10,12-13H2,1H3,(H,22,25)/t15-,17+/m1/s1
InChIKeyOJNYTXTVBDHBAF-WBVHZDCISA-N
XLogP3.86
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 43422177
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 71882065
N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide
CID 95761364
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 51311903
N-[(1S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 94017783
N-[4-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-N-methylthiophene-2-sulfonamide
CID 38316030
N-[3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1-thiophen-2-ylpropyl]acetamide
CID 46575997
1-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-methylpyridin-2-one
CID 126808828
N-(3-morpholin-4-yl-3-oxo-1-thiophen-2-ylpropyl)acetamide
CID 47017273
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 118792880
N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 26755539
(3S)-3-(1,3-benzoxazol-2-yl)-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]piperidine-1-carboxamide
CID 94031409

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The IUPAC name of N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide (CID 34729697) is N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide.
What is the SMILES notation for N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The canonical SMILES for N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide is CC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1)c1cccs1.
What is the InChIKey of N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The InChIKey is OJNYTXTVBDHBAF-WBVHZDCISA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14(25)22-17(19-9-5-11-28-19)12-20(26)24-10-4-6-15(13-24)21-23-16-7-2-3-8-18(16)27-21/h2-3,5,7-9,11,15,17H,4,6,10,12-13H2,1H3,(H,22,25)/t15-,17+/m1/s1.
What are the key properties of N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide is sourced from PubChem (CID 34729697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).