N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide

C19H28N4O3S — CID 9147191

IUPACN-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)NNC(=S)NC1CCCC1
InChIInChI=1S/C19H28N4O3S/c1-13(2)17(21-16(24)12-26-15-10-4-3-5-11-15)18(25)22-23-19(27)20-14-8-6-7-9-14/h3-5,10-11,13-14,17H,6-9,12H2,1-2H3,(H,21,24)(H,22,25)(H2,20,23,27)/t17-/m0/s1
InChIKeyQWFBTJWHGPXZJJ-KRWDZBQOSA-N
MW392.53 g/mol
LogP1.64
Rot. Bonds7

About N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide

N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide (PubChem CID 9147191) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
PubChem CID9147191
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC NameN-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)NNC(=S)NC1CCCC1
InChIInChI=1S/C19H28N4O3S/c1-13(2)17(21-16(24)12-26-15-10-4-3-5-11-15)18(25)22-23-19(27)20-14-8-6-7-9-14/h3-5,10-11,13-14,17H,6-9,12H2,1-2H3,(H,21,24)(H,22,25)(H2,20,23,27)/t17-/m0/s1
InChIKeyQWFBTJWHGPXZJJ-KRWDZBQOSA-N
XLogP1.64
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[(2-phenoxyacetyl)amino]thiourea
CID 19167980
N-cyclohexyl-2-[(2-phenoxyacetyl)amino]propanamide
CID 51160967
N-cyclopentyl-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 42909311
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 11934185
N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 55350202
2-phenoxy-N-propan-2-ylacetamide
CID 3614481
(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-phenylbutan-2-yl)butanamide
CID 55944631
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8848578
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842663
3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
CID 3630383
3-methyl-2-[(2-phenoxyacetyl)amino]-N-pyridin-4-ylbutanamide
CID 51193908
(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 30664714

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide (CID 9147191) is N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide is CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)NNC(=S)NC1CCCC1.
What is the InChIKey of N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The InChIKey is QWFBTJWHGPXZJJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-13(2)17(21-16(24)12-26-15-10-4-3-5-11-15)18(25)22-23-19(27)20-14-8-6-7-9-14/h3-5,10-11,13-14,17H,6-9,12H2,1-2H3,(H,21,24)(H,22,25)(H2,20,23,27)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide has a molecular weight of 392.53 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 9147191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).