tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate

C20H28N4O5S2 — CID 159195964

IUPACtert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)CCCCCCC(=O)NO)cs2)cs1
InChIInChI=1S/C20H28N4O5S2/c1-20(2,3)29-19(27)21-10-17-22-14(12-30-17)18-23-13(11-31-18)15(25)8-6-4-5-7-9-16(26)24-28/h11-12,28H,4-10H2,1-3H3,(H,21,27)(H,24,26)
InChIKeyPWLKNUJDESINEO-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.32
Rot. Bonds11

About tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate

tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 159195964) has the molecular formula C20H28N4O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID159195964
Molecular FormulaC20H28N4O5S2
Molecular Weight468.60 g/mol
Exact Mass468.15
IUPAC Nametert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)CCCCCCC(=O)NO)cs2)cs1
InChIInChI=1S/C20H28N4O5S2/c1-20(2,3)29-19(27)21-10-17-22-14(12-30-17)18-23-13(11-31-18)15(25)8-6-4-5-7-9-16(26)24-28/h11-12,28H,4-10H2,1-3H3,(H,21,27)(H,24,26)
InChIKeyPWLKNUJDESINEO-UHFFFAOYSA-N
XLogP4.32
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.32
H-Bond Donors ≤ 53
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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Related Compounds

US9216962, Cfh456
CID 71468929
US9216962, Cfh470
CID 71468930
US9216962, Cfh484
CID 71469043
N-hydroxy-7-oxo-7-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]heptanamide
CID 147234087
tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 147558749
tert-butyl N-[[4-[4-(10-hydroxy-9-oxodecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 148060605
(2S)-N-[4-(hydroxyamino)-4-oxobutyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylbutanamide
CID 148625996
N-hydroxy-7-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide
CID 159195962
(2S)-N-[2-(hydroxyamino)-2-oxoethyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide
CID 159771048
(2S)-N-[2-(hydroxyamino)-2-oxoethyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylbutanamide
CID 159771049
(2S)-N-[4-(hydroxyamino)-4-oxobutyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide
CID 159771051
(2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylbutanamide
CID 159771052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (CID 159195964) is tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)CCCCCCC(=O)NO)cs2)cs1.
What is the InChIKey of tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is PWLKNUJDESINEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S2/c1-20(2,3)29-19(27)21-10-17-22-14(12-30-17)18-23-13(11-31-18)15(25)8-6-4-5-7-9-16(26)24-28/h11-12,28H,4-10H2,1-3H3,(H,21,27)(H,24,26).
What are the key properties of tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 468.60 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 159195964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).