N-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide

C32H30N4O3S — CID 167163600

IUPACN-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide
SMILESCCN(CCNc1ccc(C(=O)NSCc2ccccc2)cc1)C(=O)c1cncc(C#Cc2ccc(O)cc2)c1
InChIInChI=1S/C32H30N4O3S/c1-2-36(32(39)28-20-26(21-33-22-28)9-8-24-10-16-30(37)17-11-24)19-18-34-29-14-12-27(13-15-29)31(38)35-40-23-25-6-4-3-5-7-25/h3-7,10-17,20-22,34,37H,2,18-19,23H2,1H3,(H,35,38)
InChIKeyBDIIXUPMJCCWPB-UHFFFAOYSA-N
MW550.68 g/mol
LogP5.34
Rot. Bonds10

About N-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide

N-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 167163600) has the molecular formula C32H30N4O3S and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide
PubChem CID167163600
Molecular FormulaC32H30N4O3S
Molecular Weight550.68 g/mol
Exact Mass550.20
IUPAC NameN-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide
SMILESCCN(CCNc1ccc(C(=O)NSCc2ccccc2)cc1)C(=O)c1cncc(C#Cc2ccc(O)cc2)c1
InChIInChI=1S/C32H30N4O3S/c1-2-36(32(39)28-20-26(21-33-22-28)9-8-24-10-16-30(37)17-11-24)19-18-34-29-14-12-27(13-15-29)31(38)35-40-23-25-6-4-3-5-7-25/h3-7,10-17,20-22,34,37H,2,18-19,23H2,1H3,(H,35,38)
InChIKeyBDIIXUPMJCCWPB-UHFFFAOYSA-N
XLogP5.34
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-5-(3-phenylpropylamino)pyridine-3-carboxamide
CID 109238757
N,N-diethyl-4-(2-phenylethylamino)benzamide
CID 174426094
N-benzyl-5-(4-tert-butylanilino)-N-ethylpyridine-3-carboxamide
CID 109234765
5-N-benzyl-5-N-ethyl-3-N-(2-phenylethyl)pyridine-3,5-dicarboxamide
CID 109105843
5-N-benzyl-5-N-ethyl-3-N-(2-methoxyethyl)pyridine-3,5-dicarboxamide
CID 109103413
N-ethyl-N-(2-hydroxyethyl)-5-phenylpyridine-3-carboxamide
CID 109468089
N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
CID 170407818
N-[3-(diethylamino)propyl]-N-ethyl-5-hydroxypyridine-3-carboxamide
CID 102993953
N-benzyl-5-(3,4-difluoroanilino)-N-ethylpyridine-3-carboxamide
CID 109234812
benzene;N-[2-(diethylamino)ethyl]-2-sulfanylacetamide;5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide
CID 143676016
N,N-diethyl-4-[(3-hydroxyphenyl)methylamino]benzamide
CID 99843072
N-ethyl-5-hydroxy-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 63850012

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide (CID 167163600) is N-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide is CCN(CCNc1ccc(C(=O)NSCc2ccccc2)cc1)C(=O)c1cncc(C#Cc2ccc(O)cc2)c1.
What is the InChIKey of N-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?
The InChIKey is BDIIXUPMJCCWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O3S/c1-2-36(32(39)28-20-26(21-33-22-28)9-8-24-10-16-30(37)17-11-24)19-18-34-29-14-12-27(13-15-29)31(38)35-40-23-25-6-4-3-5-7-25/h3-7,10-17,20-22,34,37H,2,18-19,23H2,1H3,(H,35,38).
What are the key properties of N-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?
N-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 550.68 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(benzylsulfanylcarbamoyl)anilino]ethyl]-N-ethyl-5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 167163600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).