N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

C33H35N5O5S — CID 4005416

IUPACN-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(CC(=O)NN=Cc3ccccc3OCCOc3ccc(C4CCCCC4)cc3)s2)cc1
InChIInChI=1S/C33H35N5O5S/c1-41-27-15-13-25(14-16-27)32(40)35-33-38-37-31(44-33)21-30(39)36-34-22-26-9-5-6-10-29(26)43-20-19-42-28-17-11-24(12-18-28)23-7-3-2-4-8-23/h5-6,9-18,22-23H,2-4,7-8,19-21H2,1H3,(H,36,39)(H,35,38,40)
InChIKeyPHYXWIAHJDWLFB-UHFFFAOYSA-N
MW613.74 g/mol
LogP6.00
Rot. Bonds13

About N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (PubChem CID 4005416) has the molecular formula C33H35N5O5S and a molecular weight of 613.74 g/mol. Its IUPAC name is N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
PubChem CID4005416
Molecular FormulaC33H35N5O5S
Molecular Weight613.74 g/mol
Exact Mass613.24
IUPAC NameN-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(CC(=O)NN=Cc3ccccc3OCCOc3ccc(C4CCCCC4)cc3)s2)cc1
InChIInChI=1S/C33H35N5O5S/c1-41-27-15-13-25(14-16-27)32(40)35-33-38-37-31(44-33)21-30(39)36-34-22-26-9-5-6-10-29(26)43-20-19-42-28-17-11-24(12-18-28)23-7-3-2-4-8-23/h5-6,9-18,22-23H,2-4,7-8,19-21H2,1H3,(H,36,39)(H,35,38,40)
InChIKeyPHYXWIAHJDWLFB-UHFFFAOYSA-N
XLogP6.00
TPSA124.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (CID 4005416) is N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nnc(CC(=O)NN=Cc3ccccc3OCCOc3ccc(C4CCCCC4)cc3)s2)cc1.
What is the InChIKey of N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The InChIKey is PHYXWIAHJDWLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5S/c1-41-27-15-13-25(14-16-27)32(40)35-33-38-37-31(44-33)21-30(39)36-34-22-26-9-5-6-10-29(26)43-20-19-42-28-17-11-24(12-18-28)23-7-3-2-4-8-23/h5-6,9-18,22-23H,2-4,7-8,19-21H2,1H3,(H,36,39)(H,35,38,40).
What are the key properties of N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide has a molecular weight of 613.74 g/mol, XLogP of 6.00, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 4005416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).