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

C20H29N5O5S2 — CID 71469043

IUPACtert-butyl N-[[4-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)NCCCCCCC(=O)NO)cs2)cs1
InChIInChI=1S/C20H29N5O5S2/c1-20(2,3)30-19(28)22-10-16-23-14(12-31-16)18-24-13(11-32-18)17(27)21-9-7-5-4-6-8-15(26)25-29/h11-12,29H,4-10H2,1-3H3,(H,21,27)(H,22,28)(H,25,26)
InChIKeyKIQYWHSUQPWDJR-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.48
Rot. Bonds11

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

tert-butyl N-[[4-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 71469043) has the molecular formula C20H29N5O5S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID71469043
Molecular FormulaC20H29N5O5S2
Molecular Weight483.62 g/mol
Exact Mass483.16
IUPAC Nametert-butyl N-[[4-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)NCCCCCCC(=O)NO)cs2)cs1
InChIInChI=1S/C20H29N5O5S2/c1-20(2,3)30-19(28)22-10-16-23-14(12-31-16)18-24-13(11-32-18)17(27)21-9-7-5-4-6-8-15(26)25-29/h11-12,29H,4-10H2,1-3H3,(H,21,27)(H,22,28)(H,25,26)
InChIKeyKIQYWHSUQPWDJR-UHFFFAOYSA-N
XLogP3.48
TPSA142.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.48
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-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (CID 71469043) is tert-butyl N-[[4-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)NCCCCCCC(=O)NO)cs2)cs1.
What is the InChIKey of tert-butyl N-[[4-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is KIQYWHSUQPWDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5S2/c1-20(2,3)30-19(28)22-10-16-23-14(12-31-16)18-24-13(11-32-18)17(27)21-9-7-5-4-6-8-15(26)25-29/h11-12,29H,4-10H2,1-3H3,(H,21,27)(H,22,28)(H,25,26).
What are the key properties of tert-butyl N-[[4-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[[4-[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 483.62 g/mol, XLogP of 3.48, 11 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-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 71469043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).