5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide

C19H21ClN2O4S — CID 171906812

IUPAC5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide
SMILESCSCC(=O)N1CC[C@](NC(=O)c2ccc(Cl)o2)(c2ccccc2)[C@H](O)C1
InChIInChI=1S/C19H21ClN2O4S/c1-27-12-17(24)22-10-9-19(15(23)11-22,13-5-3-2-4-6-13)21-18(25)14-7-8-16(20)26-14/h2-8,15,23H,9-12H2,1H3,(H,21,25)/t15-,19+/m1/s1
InChIKeyXHMSDMBFLDFCME-BEFAXECRSA-N
MW408.91 g/mol
LogP2.51
Rot. Bonds5

About 5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide

5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide (PubChem CID 171906812) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide
PubChem CID171906812
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide
SMILESCSCC(=O)N1CC[C@](NC(=O)c2ccc(Cl)o2)(c2ccccc2)[C@H](O)C1
InChIInChI=1S/C19H21ClN2O4S/c1-27-12-17(24)22-10-9-19(15(23)11-22,13-5-3-2-4-6-13)21-18(25)14-7-8-16(20)26-14/h2-8,15,23H,9-12H2,1H3,(H,21,25)/t15-,19+/m1/s1
InChIKeyXHMSDMBFLDFCME-BEFAXECRSA-N
XLogP2.51
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide (CID 171906812) is 5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide is CSCC(=O)N1CC[C@](NC(=O)c2ccc(Cl)o2)(c2ccccc2)[C@H](O)C1.
What is the InChIKey of 5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide?
The InChIKey is XHMSDMBFLDFCME-BEFAXECRSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-27-12-17(24)22-10-9-19(15(23)11-22,13-5-3-2-4-6-13)21-18(25)14-7-8-16(20)26-14/h2-8,15,23H,9-12H2,1H3,(H,21,25)/t15-,19+/m1/s1.
What are the key properties of 5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide?
5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]furan-2-carboxamide is sourced from PubChem (CID 171906812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).