tert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate

C18H25N5O5S2 — CID 71468929

IUPACtert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)NCCCCC(=O)NO)cs2)cs1
InChIInChI=1S/C18H25N5O5S2/c1-18(2,3)28-17(26)20-8-14-21-12(10-29-14)16-22-11(9-30-16)15(25)19-7-5-4-6-13(24)23-27/h9-10,27H,4-8H2,1-3H3,(H,19,25)(H,20,26)(H,23,24)
InChIKeyUUQZCEFAHCAZKO-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.70
Rot. Bonds9

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

tert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 71468929) has the molecular formula C18H25N5O5S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID71468929
Molecular FormulaC18H25N5O5S2
Molecular Weight455.56 g/mol
Exact Mass455.13
IUPAC Nametert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)NCCCCC(=O)NO)cs2)cs1
InChIInChI=1S/C18H25N5O5S2/c1-18(2,3)28-17(26)20-8-14-21-12(10-29-14)16-22-11(9-30-16)15(25)19-7-5-4-6-13(24)23-27/h9-10,27H,4-8H2,1-3H3,(H,19,25)(H,20,26)(H,23,24)
InChIKeyUUQZCEFAHCAZKO-UHFFFAOYSA-N
XLogP2.70
TPSA142.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (CID 71468929) is tert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)NCCCCC(=O)NO)cs2)cs1.
What is the InChIKey of tert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is UUQZCEFAHCAZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O5S2/c1-18(2,3)28-17(26)20-8-14-21-12(10-29-14)16-22-11(9-30-16)15(25)19-7-5-4-6-13(24)23-27/h9-10,27H,4-8H2,1-3H3,(H,19,25)(H,20,26)(H,23,24).
What are the key properties of tert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 2.70, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-[[5-(hydroxyamino)-5-oxopentyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 71468929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).