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

C25H28N4O5S — CID 73046360

IUPACbenzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
SMILESO=C(CCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1)NO
InChIInChI=1S/C25H28N4O5S/c30-22(29-33)15-9-3-8-14-20(27-25(32)34-16-18-10-4-1-5-11-18)23(31)28-24-26-21(17-35-24)19-12-6-2-7-13-19/h1-2,4-7,10-13,17,20,33H,3,8-9,14-16H2,(H,27,32)(H,29,30)(H,26,28,31)
InChIKeyUMJKIKOLOWWTNX-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.50
Rot. Bonds12

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

benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate (PubChem CID 73046360) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
PubChem CID73046360
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Namebenzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
SMILESO=C(CCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1)NO
InChIInChI=1S/C25H28N4O5S/c30-22(29-33)15-9-3-8-14-20(27-25(32)34-16-18-10-4-1-5-11-18)23(31)28-24-26-21(17-35-24)19-12-6-2-7-13-19/h1-2,4-7,10-13,17,20,33H,3,8-9,14-16H2,(H,27,32)(H,29,30)(H,26,28,31)
InChIKeyUMJKIKOLOWWTNX-UHFFFAOYSA-N
XLogP4.50
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.50
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

tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
CID 73031692
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
benzyl N-[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 1103584
benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028862
benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59029044
benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 2218066
benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate
CID 11407718
benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate
CID 11155508
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate
CID 44572405
[5-amino-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamic acid
CID 175099310

Frequently Asked Questions

What is the IUPAC name of benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate?
The IUPAC name of benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate (CID 73046360) is benzyl 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 benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate?
The canonical SMILES for benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate is O=C(CCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1)NO.
What is the InChIKey of benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate?
The InChIKey is UMJKIKOLOWWTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c30-22(29-33)15-9-3-8-14-20(27-25(32)34-16-18-10-4-1-5-11-18)23(31)28-24-26-21(17-35-24)19-12-6-2-7-13-19/h1-2,4-7,10-13,17,20,33H,3,8-9,14-16H2,(H,27,32)(H,29,30)(H,26,28,31).
What are the key properties of benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate?
benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate has a molecular weight of 496.59 g/mol, XLogP of 4.50, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate is sourced from PubChem (CID 73046360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).