N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide

C18H25N5O4S — CID 9368233

IUPACN-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C18H25N5O4S/c1-12(11-27-2)20-18(28)22-21-15(24)10-19-17(26)13-5-7-14(8-6-13)23-9-3-4-16(23)25/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,26)(H,21,24)(H2,20,22,28)/t12-/m1/s1
InChIKeyISMSLFCGXLDGAE-GFCCVEGCSA-N
MW407.50 g/mol
LogP0.07
Rot. Bonds7

About N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide

N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 9368233) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID9368233
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC NameN-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C18H25N5O4S/c1-12(11-27-2)20-18(28)22-21-15(24)10-19-17(26)13-5-7-14(8-6-13)23-9-3-4-16(23)25/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,26)(H,21,24)(H2,20,22,28)/t12-/m1/s1
InChIKeyISMSLFCGXLDGAE-GFCCVEGCSA-N
XLogP0.07
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N-[2-oxo-2-(pentan-2-ylamino)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 46700707
N-[2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 47837776
4-(2-oxopyrrolidin-1-yl)-N-(2-propan-2-yloxyethyl)benzamide
CID 110416590
4-(2-oxopyrrolidin-1-yl)-N-propan-2-ylbenzamide
CID 6621975
methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate
CID 9427205
N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9163432
N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 51218960
N-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9476611
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 46559235
N-[2-[2-(4-bromo-1-methylpyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24552630
4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 9477571
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
CID 9385017

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide (CID 9368233) is N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide is COC[C@@H](C)NC(=S)NNC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is ISMSLFCGXLDGAE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-12(11-27-2)20-18(28)22-21-15(24)10-19-17(26)13-5-7-14(8-6-13)23-9-3-4-16(23)25/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,26)(H,21,24)(H2,20,22,28)/t12-/m1/s1.
What are the key properties of N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 407.50 g/mol, XLogP of 0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 9368233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).