N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

C22H25N3O4S — CID 38316469

IUPACN-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1
InChIInChI=1S/C22H25N3O4S/c1-30-13-10-17(23-20(26)19-9-5-12-28-19)22(27)25-11-4-6-15(14-25)21-24-16-7-2-3-8-18(16)29-21/h2-3,5,7-9,12,15,17H,4,6,10-11,13-14H2,1H3,(H,23,26)/t15-,17+/m1/s1
InChIKeyHHRUQQLPXYMTGL-WBVHZDCISA-N
MW427.53 g/mol
LogP3.68
Rot. Bonds7

About N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 38316469) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID38316469
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1
InChIInChI=1S/C22H25N3O4S/c1-30-13-10-17(23-20(26)19-9-5-12-28-19)22(27)25-11-4-6-15(14-25)21-24-16-7-2-3-8-18(16)29-21/h2-3,5,7-9,12,15,17H,4,6,10-11,13-14H2,1H3,(H,23,26)/t15-,17+/m1/s1
InChIKeyHHRUQQLPXYMTGL-WBVHZDCISA-N
XLogP3.68
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 16573941
N-[(2R)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 41210107
tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46533009
N-[4-methylsulfanyl-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]furan-2-carboxamide
CID 17459688
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 47026887
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 38317016
(3S)-3-(1,3-benzoxazol-2-yl)-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]piperidine-1-carboxamide
CID 94031409
2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001719
(2R)-2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 95592437
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone
CID 78873543
3-(1,3-benzoxazol-2-yl)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 78886648
N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 34729697

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 38316469) is N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is CSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1.
What is the InChIKey of N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is HHRUQQLPXYMTGL-WBVHZDCISA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-30-13-10-17(23-20(26)19-9-5-12-28-19)22(27)25-11-4-6-15(14-25)21-24-16-7-2-3-8-18(16)29-21/h2-3,5,7-9,12,15,17H,4,6,10-11,13-14H2,1H3,(H,23,26)/t15-,17+/m1/s1.
What are the key properties of N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 38316469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).