N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide

C33H31N5O3 — CID 11656813

IUPACN-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1cccc(N(CCNC(=O)c2nnc(CCNC(=O)c3ccc(-c4ccccc4)cc3)o2)c2ccccc2)c1
InChIInChI=1S/C33H31N5O3/c1-24-9-8-14-29(23-24)38(28-12-6-3-7-13-28)22-21-35-32(40)33-37-36-30(41-33)19-20-34-31(39)27-17-15-26(16-18-27)25-10-4-2-5-11-25/h2-18,23H,19-22H2,1H3,(H,34,39)(H,35,40)
InChIKeyIVHFNOJIOARPOT-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.59
Rot. Bonds11

About N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide

N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 11656813) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID11656813
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC NameN-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1cccc(N(CCNC(=O)c2nnc(CCNC(=O)c3ccc(-c4ccccc4)cc3)o2)c2ccccc2)c1
InChIInChI=1S/C33H31N5O3/c1-24-9-8-14-29(23-24)38(28-12-6-3-7-13-28)22-21-35-32(40)33-37-36-30(41-33)19-20-34-31(39)27-17-15-26(16-18-27)25-10-4-2-5-11-25/h2-18,23H,19-22H2,1H3,(H,34,39)(H,35,40)
InChIKeyIVHFNOJIOARPOT-UHFFFAOYSA-N
XLogP5.59
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-phenylbenzamide
CID 110320276
4-methyl-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 110323732
N-[2-(N-methylanilino)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24607474
N-[2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-methylbenzamide
CID 110320940
2-methoxy-N-[2-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]benzamide
CID 110321299
N-[3-(dimethylamino)propyl]-5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393382
3-phenyl-N-[2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)ethyl]benzamide
CID 110320848
1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea
CID 22306374
N-[2-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenoxyacetamide
CID 110321314
4-tert-butyl-N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]benzamide
CID 110321827
4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(3-phenoxypropyl)benzamide
CID 33048681
4-fluoro-N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]benzamide
CID 110321819

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide (CID 11656813) is N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide is Cc1cccc(N(CCNC(=O)c2nnc(CCNC(=O)c3ccc(-c4ccccc4)cc3)o2)c2ccccc2)c1.
What is the InChIKey of N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is IVHFNOJIOARPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-24-9-8-14-29(23-24)38(28-12-6-3-7-13-28)22-21-35-32(40)33-37-36-30(41-33)19-20-34-31(39)27-17-15-26(16-18-27)25-10-4-2-5-11-25/h2-18,23H,19-22H2,1H3,(H,34,39)(H,35,40).
What are the key properties of N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide?
N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-(3-methylphenyl)anilino)ethyl]-5-[2-[(4-phenylbenzoyl)amino]ethyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 11656813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).