2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide

C22H29N3O3S — CID 56963517

IUPAC2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
SMILESCCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCC(O)Cc1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-3-29-22-20(16(2)13-19(24-22)25-9-11-28-12-10-25)21(27)23-15-18(26)14-17-7-5-4-6-8-17/h4-8,13,18,26H,3,9-12,14-15H2,1-2H3,(H,23,27)
InChIKeyBHBHMOHSIPHNQH-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.67
Rot. Bonds8

About 2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide

2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide (PubChem CID 56963517) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
PubChem CID56963517
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
SMILESCCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCC(O)Cc1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-3-29-22-20(16(2)13-19(24-22)25-9-11-28-12-10-25)21(27)23-15-18(26)14-17-7-5-4-6-8-17/h4-8,13,18,26H,3,9-12,14-15H2,1-2H3,(H,23,27)
InChIKeyBHBHMOHSIPHNQH-UHFFFAOYSA-N
XLogP2.67
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxylic acid
CID 67287463
2-ethylsulfanyl-4-methyl-6-morpholin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 67287002
2-ethylsulfanyl-4-methyl-N-(4-methylpentyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 56963160
2-ethylsulfanyl-N-heptyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 67286966
2-ethylsulfanyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 67289352
2-ethylsulfanyl-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 67286799
N-[(2R)-2-hydroxy-3-phenylpropyl]-4-morpholin-4-ylbenzamide
CID 95327413
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methoxy-6-morpholin-4-ylpyridine-3-carboxamide
CID 67287567
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxomorpholin-4-yl)pyridine-3-carboxamide
CID 67287229
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide
CID 56962525
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-(4-methoxypiperidin-1-yl)-4-methylpyridine-3-carboxamide
CID 67287264
2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide
CID 67286792

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
The IUPAC name of 2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide (CID 56963517) is 2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide is CCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCC(O)Cc1ccccc1.
What is the InChIKey of 2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
The InChIKey is BHBHMOHSIPHNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-3-29-22-20(16(2)13-19(24-22)25-9-11-28-12-10-25)21(27)23-15-18(26)14-17-7-5-4-6-8-17/h4-8,13,18,26H,3,9-12,14-15H2,1-2H3,(H,23,27).
What are the key properties of 2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 56963517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).