tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate

C20H26N4O4S — CID 49034156

IUPACtert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2ccc(=O)[nH]n2)c1
InChIInChI=1S/C20H26N4O4S/c1-20(2,3)28-19(27)22-16(10-11-29-4)18(26)21-14-7-5-6-13(12-14)15-8-9-17(25)24-23-15/h5-9,12,16H,10-11H2,1-4H3,(H,21,26)(H,22,27)(H,24,25)
InChIKeyYJLZKGSQKKFNMT-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.02
Rot. Bonds7

About tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate

tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate (PubChem CID 49034156) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate
PubChem CID49034156
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Nametert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2ccc(=O)[nH]n2)c1
InChIInChI=1S/C20H26N4O4S/c1-20(2,3)28-19(27)22-16(10-11-29-4)18(26)21-14-7-5-6-13(12-14)15-8-9-17(25)24-23-15/h5-9,12,16H,10-11H2,1-4H3,(H,21,26)(H,22,27)(H,24,25)
InChIKeyYJLZKGSQKKFNMT-UHFFFAOYSA-N
XLogP3.02
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
methyl N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 108747797
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 57186156
tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 69492394
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928
tert-butyl N-[3-hydroxy-1-(3-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 22501705
(2R)-2-methoxy-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-phenylpropanamide
CID 95303598
3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid
CID 108767626
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
CID 43103815
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 108766684

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate (CID 49034156) is tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2ccc(=O)[nH]n2)c1.
What is the InChIKey of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate?
The InChIKey is YJLZKGSQKKFNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-20(2,3)28-19(27)22-16(10-11-29-4)18(26)21-14-7-5-6-13(12-14)15-8-9-17(25)24-23-15/h5-9,12,16H,10-11H2,1-4H3,(H,21,26)(H,22,27)(H,24,25).
What are the key properties of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate?
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate has a molecular weight of 418.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate is sourced from PubChem (CID 49034156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).