tert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate

C19H27N5O5S2 — CID 71468930

IUPACtert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)NCCCCCC(=O)NO)cs2)cs1
InChIInChI=1S/C19H27N5O5S2/c1-19(2,3)29-18(27)21-9-15-22-13(11-30-15)17-23-12(10-31-17)16(26)20-8-6-4-5-7-14(25)24-28/h10-11,28H,4-9H2,1-3H3,(H,20,26)(H,21,27)(H,24,25)
InChIKeyCQLJYHNTHMSMLR-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.09
Rot. Bonds10

About tert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate

tert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 71468930) has the molecular formula C19H27N5O5S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID71468930
Molecular FormulaC19H27N5O5S2
Molecular Weight469.59 g/mol
Exact Mass469.15
IUPAC Nametert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)NCCCCCC(=O)NO)cs2)cs1
InChIInChI=1S/C19H27N5O5S2/c1-19(2,3)29-18(27)21-9-15-22-13(11-30-15)17-23-12(10-31-17)16(26)20-8-6-4-5-7-14(25)24-28/h10-11,28H,4-9H2,1-3H3,(H,20,26)(H,21,27)(H,24,25)
InChIKeyCQLJYHNTHMSMLR-UHFFFAOYSA-N
XLogP3.09
TPSA142.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.09
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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Related Compounds

N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71468927
N-[5-(hydroxyamino)-5-oxopentyl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71468928
N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71468801
N-[(2S)-1-[[3-(hydroxyamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71468805
N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71468924
US9216962, Cfh456
CID 71468929
N-[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71468802
N-[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71468804
US9216962, Cfh484
CID 71469043
tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate
CID 137636426
tert-butyl N-[(1R)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate
CID 137656588
tert-butyl N-[(1S)-1-[4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 122195759

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (CID 71468930) is tert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(-c2nc(C(=O)NCCCCCC(=O)NO)cs2)cs1.
What is the InChIKey of tert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is CQLJYHNTHMSMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5S2/c1-19(2,3)29-18(27)21-9-15-22-13(11-30-15)17-23-12(10-31-17)16(26)20-8-6-4-5-7-14(25)24-28/h10-11,28H,4-9H2,1-3H3,(H,20,26)(H,21,27)(H,24,25).
What are the key properties of tert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[[4-[4-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 469.59 g/mol, XLogP of 3.09, 10 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-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 71468930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).