N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide

C16H19N5O3S — CID 5178873

IUPACN-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(CC(=O)NN=Cc2ccc(OC)cc2)s1
InChIInChI=1S/C16H19N5O3S/c1-3-4-13(22)18-16-21-20-15(25-16)9-14(23)19-17-10-11-5-7-12(24-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,19,23)(H,18,21,22)
InChIKeyRQKXAEDVLRBVQL-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.98
Rot. Bonds8

About N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide

N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 5178873) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID5178873
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC NameN-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(CC(=O)NN=Cc2ccc(OC)cc2)s1
InChIInChI=1S/C16H19N5O3S/c1-3-4-13(22)18-16-21-20-15(25-16)9-14(23)19-17-10-11-5-7-12(24-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,19,23)(H,18,21,22)
InChIKeyRQKXAEDVLRBVQL-UHFFFAOYSA-N
XLogP1.98
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 6868330
N-[5-[2-[(2Z)-2-benzylidenehydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5440690
N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 136861921
N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 3104799
N-[5-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 135899802
N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 137060171
N-[5-[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 135821757
4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 6883663
4-methoxy-N-[5-[2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 6870752
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6869271
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]pentanediamide
CID 6861549
N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 3104795

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 5178873) is N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(CC(=O)NN=Cc2ccc(OC)cc2)s1.
What is the InChIKey of N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is RQKXAEDVLRBVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-3-4-13(22)18-16-21-20-15(25-16)9-14(23)19-17-10-11-5-7-12(24-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,19,23)(H,18,21,22).
What are the key properties of N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 361.43 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 5178873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).