N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide

C26H28N4O4S — CID 55954768

IUPACN-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NCc1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C26H28N4O4S/c1-35-15-12-23(30-24(31)18-34-22-8-3-2-4-9-22)26(33)28-17-19-6-5-7-21(16-19)29-25(32)20-10-13-27-14-11-20/h2-11,13-14,16,23H,12,15,17-18H2,1H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyYPLJDSWLMQNYQT-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.27
Rot. Bonds12

About N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide

N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide (PubChem CID 55954768) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide
PubChem CID55954768
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC NameN-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NCc1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C26H28N4O4S/c1-35-15-12-23(30-24(31)18-34-22-8-3-2-4-9-22)26(33)28-17-19-6-5-7-21(16-19)29-25(32)20-10-13-27-14-11-20/h2-11,13-14,16,23H,12,15,17-18H2,1H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyYPLJDSWLMQNYQT-UHFFFAOYSA-N
XLogP3.27
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide with MolForge

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Related Compounds

(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 34146017
methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate
CID 55847188
N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46423028
4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide
CID 55619442
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 34754046
tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate
CID 55978873
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
CID 51954584

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide (CID 55954768) is N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide is CSCCC(NC(=O)COc1ccccc1)C(=O)NCc1cccc(NC(=O)c2ccncc2)c1.
What is the InChIKey of N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide?
The InChIKey is YPLJDSWLMQNYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-35-15-12-23(30-24(31)18-34-22-8-3-2-4-9-22)26(33)28-17-19-6-5-7-21(16-19)29-25(32)20-10-13-27-14-11-20/h2-11,13-14,16,23H,12,15,17-18H2,1H3,(H,28,33)(H,29,32)(H,30,31).
What are the key properties of N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide?
N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 3.27, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 55954768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).