N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide

C27H26N4O2S — CID 55691060

IUPACN-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)NCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C27H26N4O2S/c32-25(16-8-17-26-29-30-27(33-26)20-10-2-1-3-11-20)28-18-9-19-31-21-12-4-6-14-23(21)34-24-15-7-5-13-22(24)31/h1-7,10-15H,8-9,16-19H2,(H,28,32)
InChIKeyWAAWFCURFRPUKB-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.87
Rot. Bonds9

About N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide

N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide (PubChem CID 55691060) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
PubChem CID55691060
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC NameN-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)NCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C27H26N4O2S/c32-25(16-8-17-26-29-30-27(33-26)20-10-2-1-3-11-20)28-18-9-19-31-21-12-4-6-14-23(21)34-24-15-7-5-13-22(24)31/h1-7,10-15H,8-9,16-19H2,(H,28,32)
InChIKeyWAAWFCURFRPUKB-UHFFFAOYSA-N
XLogP5.87
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperidin-1-yl)butyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
CID 47888987
N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pentanamide
CID 110320370
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(3-phenylpropyl)propanamide
CID 56706628
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
CID 55684452
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(3-phenothiazin-10-ylpropyl)propanamide
CID 55679474
N-[2-(4-chlorophenyl)ethyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 17423614
4-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide
CID 55686853
N-(3-imidazol-1-ylpropyl)-3-phenothiazin-10-ylpropanamide
CID 35513225
N-(1-hydroxypropan-2-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
CID 110890211
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 25386042
4-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]butanamide
CID 110615805

Frequently Asked Questions

What is the IUPAC name of N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide?
The IUPAC name of N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide (CID 55691060) is N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide.
What is the SMILES notation for N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide?
The canonical SMILES for N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide is O=C(CCCc1nnc(-c2ccccc2)o1)NCCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide?
The InChIKey is WAAWFCURFRPUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c32-25(16-8-17-26-29-30-27(33-26)20-10-2-1-3-11-20)28-18-9-19-31-21-12-4-6-14-23(21)34-24-15-7-5-13-22(24)31/h1-7,10-15H,8-9,16-19H2,(H,28,32).
What are the key properties of N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide?
N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide has a molecular weight of 470.60 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenothiazin-10-ylpropyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide is sourced from PubChem (CID 55691060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).