tert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate

C22H30N4O5S — CID 166635519

IUPACtert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)cc1
InChIInChI=1S/C22H30N4O5S/c1-22(2,3)31-21(29)25-16-11-9-15(10-12-16)20-24-14-17(32-20)19(28)23-13-7-5-4-6-8-18(27)26-30/h9-12,14,30H,4-8,13H2,1-3H3,(H,23,28)(H,25,29)(H,26,27)
InChIKeyZVGSGHLOZJHCBV-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.34
Rot. Bonds10

About tert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate

tert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 166635519) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID166635519
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Nametert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)cc1
InChIInChI=1S/C22H30N4O5S/c1-22(2,3)31-21(29)25-16-11-9-15(10-12-16)20-24-14-17(32-20)19(28)23-13-7-5-4-6-8-18(27)26-30/h9-12,14,30H,4-8,13H2,1-3H3,(H,23,28)(H,25,29)(H,26,27)
InChIKeyZVGSGHLOZJHCBV-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 166635519) is tert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)cc1.
What is the InChIKey of tert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is ZVGSGHLOZJHCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-22(2,3)31-21(29)25-16-11-9-15(10-12-16)20-24-14-17(32-20)19(28)23-13-7-5-4-6-8-18(27)26-30/h9-12,14,30H,4-8,13H2,1-3H3,(H,23,28)(H,25,29)(H,26,27).
What are the key properties of tert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate?
tert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 462.57 g/mol, XLogP of 4.34, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 166635519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).