tert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate

C21H28N4O5S — CID 155554844

IUPACtert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1
InChIInChI=1S/C21H28N4O5S/c1-21(2,3)30-20(28)22-15-9-7-8-14(12-15)16-13-31-19(23-16)24-17(26)10-5-4-6-11-18(27)25-29/h7-9,12-13,29H,4-6,10-11H2,1-3H3,(H,22,28)(H,25,27)(H,23,24,26)
InChIKeyFXKMDFMOXSKKIB-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.55
Rot. Bonds9

About tert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate

tert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate (PubChem CID 155554844) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate
PubChem CID155554844
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Nametert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1
InChIInChI=1S/C21H28N4O5S/c1-21(2,3)30-20(28)22-15-9-7-8-14(12-15)16-13-31-19(23-16)24-17(26)10-5-4-6-11-18(27)25-29/h7-9,12-13,29H,4-6,10-11H2,1-3H3,(H,22,28)(H,25,27)(H,23,24,26)
InChIKeyFXKMDFMOXSKKIB-UHFFFAOYSA-N
XLogP4.55
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.55
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

N1-hydroxy-N8-(4-phenylthiazol-2-yl)octanediamide
CID 10383069
N1-(4-(3-aminophenyl)thiazol-2-yl)-N8-hydroxyoctanediamide
CID 24178404
Dodecanamide, N-(4-phenyl-2-thiazolyl)-
CID 3054676
Ptach
CID 11395181
N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide
CID 53320680
tert-butyl N-[3-[2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate
CID 73349131
ethyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate
CID 155530597
Octanedioic acid hydroxyamide [4-(3-nitro-phenyl)thiazol-2-yl]amide
CID 16733411
Octanedioic acid hydroxyamide [4-(2-amino-phenyl)-thiazol-2-yl]-amide
CID 25032253
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(2-fluorophenyl)acetamide
CID 2114071
N-(4-(4-Acetamidophenyl)thiazol-2-yl)-4-(thiophen-2-yl)butanamide
CID 2453362
N-[4-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 2554360

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate (CID 155554844) is tert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1.
What is the InChIKey of tert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate?
The InChIKey is FXKMDFMOXSKKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-21(2,3)30-20(28)22-15-9-7-8-14(12-15)16-13-31-19(23-16)24-17(26)10-5-4-6-11-18(27)25-29/h7-9,12-13,29H,4-6,10-11H2,1-3H3,(H,22,28)(H,25,27)(H,23,24,26).
What are the key properties of tert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate?
tert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate has a molecular weight of 448.55 g/mol, XLogP of 4.55, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[7-(hydroxyamino)-7-oxoheptanoyl]amino]-1,3-thiazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 155554844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).