4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide

C19H25N5O4S — CID 71914400

IUPAC4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCc1cccc(OCC(=O)NNC(=O)CCC(=O)Nc2nnc(CC(C)C)s2)c1
InChIInChI=1S/C19H25N5O4S/c1-12(2)9-18-23-24-19(29-18)20-15(25)7-8-16(26)21-22-17(27)11-28-14-6-4-5-13(3)10-14/h4-6,10,12H,7-9,11H2,1-3H3,(H,21,26)(H,22,27)(H,20,24,25)
InChIKeyRMKHNJIOOSFXEC-UHFFFAOYSA-N
MW419.51 g/mol
LogP1.99
Rot. Bonds9

About 4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide

4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (PubChem CID 71914400) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
PubChem CID71914400
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCc1cccc(OCC(=O)NNC(=O)CCC(=O)Nc2nnc(CC(C)C)s2)c1
InChIInChI=1S/C19H25N5O4S/c1-12(2)9-18-23-24-19(29-18)20-15(25)7-8-16(26)21-22-17(27)11-28-14-6-4-5-13(3)10-14/h4-6,10,12H,7-9,11H2,1-3H3,(H,21,26)(H,22,27)(H,20,24,25)
InChIKeyRMKHNJIOOSFXEC-UHFFFAOYSA-N
XLogP1.99
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 82176492
2-(3-methylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 9247176
3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3152064
N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 4646070
2-(3-methylphenoxy)-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1440651
methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 2201221
4-methyl-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 858227
2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 30723998
N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-naphthalen-1-ylbutanediamide
CID 1399795
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-propanoylphenoxy)acetamide
CID 8750173
N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 858231
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
CID 11734868

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (CID 71914400) is 4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is Cc1cccc(OCC(=O)NNC(=O)CCC(=O)Nc2nnc(CC(C)C)s2)c1.
What is the InChIKey of 4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The InChIKey is RMKHNJIOOSFXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-12(2)9-18-23-24-19(29-18)20-15(25)7-8-16(26)21-22-17(27)11-28-14-6-4-5-13(3)10-14/h4-6,10,12H,7-9,11H2,1-3H3,(H,21,26)(H,22,27)(H,20,24,25).
What are the key properties of 4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide has a molecular weight of 419.51 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 71914400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).