4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine

C33H39ClN6O4S — CID 59028278

IUPAC4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine
SMILESCOCCCN(CC1CC1C)c1cc(-c2nnc(C(C)N=C(c3ccccc3)c3ccccc3)o2)c(Cl)c(N(C)SOOC)n1
InChIInChI=1S/C33H39ClN6O4S/c1-22-19-26(22)21-40(17-12-18-41-4)28-20-27(29(34)31(36-28)39(3)45-44-42-5)33-38-37-32(43-33)23(2)35-30(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,20,22-23,26H,12,17-19,21H2,1-5H3
InChIKeyYMPJDMYBBUFUFQ-UHFFFAOYSA-N
MW651.23 g/mol
LogP7.46
Rot. Bonds16

About 4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine

4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine (PubChem CID 59028278) has the molecular formula C33H39ClN6O4S and a molecular weight of 651.23 g/mol. Its IUPAC name is 4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine.

Molecular Properties

Compound Name4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine
PubChem CID59028278
Molecular FormulaC33H39ClN6O4S
Molecular Weight651.23 g/mol
Exact Mass650.24
IUPAC Name4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine
SMILESCOCCCN(CC1CC1C)c1cc(-c2nnc(C(C)N=C(c3ccccc3)c3ccccc3)o2)c(Cl)c(N(C)SOOC)n1
InChIInChI=1S/C33H39ClN6O4S/c1-22-19-26(22)21-40(17-12-18-41-4)28-20-27(29(34)31(36-28)39(3)45-44-42-5)33-38-37-32(43-33)23(2)35-30(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,20,22-23,26H,12,17-19,21H2,1-5H3
InChIKeyYMPJDMYBBUFUFQ-UHFFFAOYSA-N
XLogP7.46
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.23
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine?
The IUPAC name of 4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine (CID 59028278) is 4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine.
What is the SMILES notation for 4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine?
The canonical SMILES for 4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine is COCCCN(CC1CC1C)c1cc(-c2nnc(C(C)N=C(c3ccccc3)c3ccccc3)o2)c(Cl)c(N(C)SOOC)n1.
What is the InChIKey of 4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine?
The InChIKey is YMPJDMYBBUFUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN6O4S/c1-22-19-26(22)21-40(17-12-18-41-4)28-20-27(29(34)31(36-28)39(3)45-44-42-5)33-38-37-32(43-33)23(2)35-30(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,20,22-23,26H,12,17-19,21H2,1-5H3.
What are the key properties of 4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine?
4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine has a molecular weight of 651.23 g/mol, XLogP of 7.46, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(benzhydrylideneamino)ethyl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-N-(3-methoxypropyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine is sourced from PubChem (CID 59028278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).