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

C21H25N3O3S2 — CID 171906999

IUPACN-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSCC(=O)N1CC[C@](NC(=O)c2cccnc2SC)(c2ccccc2)[C@H](O)C1
InChIInChI=1S/C21H25N3O3S2/c1-28-14-18(26)24-12-10-21(17(25)13-24,15-7-4-3-5-8-15)23-19(27)16-9-6-11-22-20(16)29-2/h3-9,11,17,25H,10,12-14H2,1-2H3,(H,23,27)/t17-,21+/m1/s1
InChIKeyALXMUAIMLLVISO-UTKZUKDTSA-N
MW431.58 g/mol
LogP2.38
Rot. Bonds6

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

N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 171906999) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID171906999
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameN-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSCC(=O)N1CC[C@](NC(=O)c2cccnc2SC)(c2ccccc2)[C@H](O)C1
InChIInChI=1S/C21H25N3O3S2/c1-28-14-18(26)24-12-10-21(17(25)13-24,15-7-4-3-5-8-15)23-19(27)16-9-6-11-22-20(16)29-2/h3-9,11,17,25H,10,12-14H2,1-2H3,(H,23,27)/t17-,21+/m1/s1
InChIKeyALXMUAIMLLVISO-UTKZUKDTSA-N
XLogP2.38
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide (CID 171906999) is N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide is CSCC(=O)N1CC[C@](NC(=O)c2cccnc2SC)(c2ccccc2)[C@H](O)C1.
What is the InChIKey of N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is ALXMUAIMLLVISO-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-28-14-18(26)24-12-10-21(17(25)13-24,15-7-4-3-5-8-15)23-19(27)16-9-6-11-22-20(16)29-2/h3-9,11,17,25H,10,12-14H2,1-2H3,(H,23,27)/t17-,21+/m1/s1.
What are the key properties of N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxy-1-(2-methylsulfanylacetyl)-4-phenylpiperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 171906999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).