N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide

C30H31N3O2S — CID 142139693

IUPACN-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide
SMILESNCc1ccc(SNC(=O)CCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H31N3O2S/c31-22-23-15-17-27(18-16-23)36-33-29(34)14-8-3-9-19-35-30-21-26(24-10-4-1-5-11-24)20-28(32-30)25-12-6-2-7-13-25/h1-2,4-7,10-13,15-18,20-21H,3,8-9,14,19,22,31H2,(H,33,34)
InChIKeyAIZDCLNSXULCHJ-UHFFFAOYSA-N
MW497.66 g/mol
LogP6.64
Rot. Bonds12

About N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide

N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide (PubChem CID 142139693) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide
PubChem CID142139693
Molecular FormulaC30H31N3O2S
Molecular Weight497.66 g/mol
Exact Mass497.21
IUPAC NameN-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide
SMILESNCc1ccc(SNC(=O)CCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H31N3O2S/c31-22-23-15-17-27(18-16-23)36-33-29(34)14-8-3-9-19-35-30-21-26(24-10-4-1-5-11-24)20-28(32-30)25-12-6-2-7-13-25/h1-2,4-7,10-13,15-18,20-21H,3,8-9,14,19,22,31H2,(H,33,34)
InChIKeyAIZDCLNSXULCHJ-UHFFFAOYSA-N
XLogP6.64
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide
CID 59078044
6-[[4-[4-(methylamino)phenyl]-6-phenyl-2-pyridinyl]oxy]hexanoic acid
CID 10318241
2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 22089101
2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid
CID 23501830
tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 91092555
methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate
CID 22089193
methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 54160555
(2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid
CID 57067537
2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23501747
ethyl 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoate
CID 10341972
7-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 23501836
6-[[4-(3-methoxyphenyl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid
CID 10341242

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide (CID 142139693) is N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide is NCc1ccc(SNC(=O)CCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide?
The InChIKey is AIZDCLNSXULCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2S/c31-22-23-15-17-27(18-16-23)36-33-29(34)14-8-3-9-19-35-30-21-26(24-10-4-1-5-11-24)20-28(32-30)25-12-6-2-7-13-25/h1-2,4-7,10-13,15-18,20-21H,3,8-9,14,19,22,31H2,(H,33,34).
What are the key properties of N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide?
N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide has a molecular weight of 497.66 g/mol, XLogP of 6.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide is sourced from PubChem (CID 142139693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).