N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide

C19H28N4O3S — CID 9090176

IUPACN-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)NNC(=S)NC1CCCC1
InChIInChI=1S/C19H28N4O3S/c1-2-26-16-11-6-5-10-15(16)18(25)20-13-7-12-17(24)22-23-19(27)21-14-8-3-4-9-14/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3,(H,20,25)(H,22,24)(H2,21,23,27)
InChIKeyOOJQVVOJQBEGGQ-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.03
Rot. Bonds8

About N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide

N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide (PubChem CID 9090176) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide
PubChem CID9090176
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC NameN-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)NNC(=S)NC1CCCC1
InChIInChI=1S/C19H28N4O3S/c1-2-26-16-11-6-5-10-15(16)18(25)20-13-7-12-17(24)22-23-19(27)21-14-8-3-4-9-14/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3,(H,20,25)(H,22,24)(H2,21,23,27)
InChIKeyOOJQVVOJQBEGGQ-UHFFFAOYSA-N
XLogP2.03
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(cyclohexylamino)-4-oxobutyl]-2-ethoxybenzamide
CID 51237421
N-[4-[(4-aminocyclohexyl)amino]-4-oxobutyl]-2-ethoxybenzamide;hydrochloride
CID 119476321
2-ethoxy-N-[4-oxo-4-(piperidin-3-ylamino)butyl]benzamide;hydrochloride
CID 119426258
2-ethoxy-N-[4-(3-hydroxypropylamino)-4-oxobutyl]benzamide
CID 78854842
cis-(1S,3R)-3-[4-[(2-ethoxybenzoyl)amino]butanoylamino]cyclopentane-1-carboxylic acid
CID 120675480
N-[4-[cyclopentyl(ethyl)amino]-4-oxobutyl]-2-ethoxybenzamide
CID 134060964
N-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide
CID 11946026
N-[2-(cycloheptylamino)ethyl]-2-ethoxybenzamide;hydrochloride
CID 119620937
2-ethoxy-N-[4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)butyl]benzamide
CID 52559669
N-cyclohexyl-2-[(2-ethoxybenzoyl)amino]benzamide
CID 4926381
N-[4-[[cyclopropyl(phenyl)methyl]amino]-4-oxobutyl]-2-ethoxybenzamide
CID 51296073
N-[4-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide
CID 9084951

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide?
The IUPAC name of N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide (CID 9090176) is N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide?
The canonical SMILES for N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NCCCC(=O)NNC(=S)NC1CCCC1.
What is the InChIKey of N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide?
The InChIKey is OOJQVVOJQBEGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-2-26-16-11-6-5-10-15(16)18(25)20-13-7-12-17(24)22-23-19(27)21-14-8-3-4-9-14/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3,(H,20,25)(H,22,24)(H2,21,23,27).
What are the key properties of N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide?
N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide has a molecular weight of 392.53 g/mol, XLogP of 2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclopentylcarbamothioyl)hydrazinyl]-4-oxobutyl]-2-ethoxybenzamide is sourced from PubChem (CID 9090176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).