tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate

C22H30N4O5S — CID 73031692

IUPACtert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCCC(=O)NO)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H30N4O5S/c1-22(2,3)31-21(29)24-16(12-8-5-9-13-18(27)26-30)19(28)25-20-23-17(14-32-20)15-10-6-4-7-11-15/h4,6-7,10-11,14,16,30H,5,8-9,12-13H2,1-3H3,(H,24,29)(H,26,27)(H,23,25,28)
InChIKeySIEDPBNPFXFOSX-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.10
Rot. Bonds10

About tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate

tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate (PubChem CID 73031692) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
PubChem CID73031692
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Nametert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCCC(=O)NO)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H30N4O5S/c1-22(2,3)31-21(29)24-16(12-8-5-9-13-18(27)26-30)19(28)25-20-23-17(14-32-20)15-10-6-4-7-11-15/h4,6-7,10-11,14,16,30H,5,8-9,12-13H2,1-3H3,(H,24,29)(H,26,27)(H,23,25,28)
InChIKeySIEDPBNPFXFOSX-UHFFFAOYSA-N
XLogP4.10
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
CID 73046360
benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate
CID 59028964
(2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide
CID 143180774
tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate
CID 59028995
tert-butyl N-[(5S)-5-amino-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
CID 156819595
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate
CID 170311176
tert-butyl N-[5-[(1-methylsulfonylpyrrole-3-carbonyl)amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
CID 166682075
tert-butyl N-[(2S,3R)-1-oxo-3-phenylmethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 2213521
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 108766684
tert-butyl N-[1-oxo-3-phenyl-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 108766685
benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028862
tert-butyl N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbamate
CID 89465893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate (CID 73031692) is tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCCCC(=O)NO)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate?
The InChIKey is SIEDPBNPFXFOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-22(2,3)31-21(29)24-16(12-8-5-9-13-18(27)26-30)19(28)25-20-23-17(14-32-20)15-10-6-4-7-11-15/h4,6-7,10-11,14,16,30H,5,8-9,12-13H2,1-3H3,(H,24,29)(H,26,27)(H,23,25,28).
What are the key properties of tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate?
tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate has a molecular weight of 462.57 g/mol, XLogP of 4.10, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate is sourced from PubChem (CID 73031692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).