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

C21H29N3O4S2 — CID 159538294

IUPACtert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(=O)CCCCCCC(=O)c1csc(-c2csc(CNC(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C21H29N3O4S2/c1-14(25)9-7-5-6-8-10-17(26)15-12-30-19(24-15)16-13-29-18(23-16)11-22-20(27)28-21(2,3)4/h12-13H,5-11H2,1-4H3,(H,22,27)
InChIKeyFBZJVWOVGBKUFV-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.40
Rot. Bonds11

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

tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 159538294) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID159538294
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC Nametert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(=O)CCCCCCC(=O)c1csc(-c2csc(CNC(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C21H29N3O4S2/c1-14(25)9-7-5-6-8-10-17(26)15-12-30-19(24-15)16-13-29-18(23-16)11-22-20(27)28-21(2,3)4/h12-13H,5-11H2,1-4H3,(H,22,27)
InChIKeyFBZJVWOVGBKUFV-UHFFFAOYSA-N
XLogP5.40
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US9216962, Cfh456
CID 71468929
US9216962, Cfh470
CID 71468930
US9216962, Cfh484
CID 71469043
tert-butyl N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 162413464
tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
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tert-butyl N-[[4-[4-(10-hydroxy-9-oxodecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 148060605
tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
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tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate
CID 167591932
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 176600222
1-[2-(2-Methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione
CID 159538293
tert-butyl N-[[4-[4-(7-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538295
tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538296

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (CID 159538294) is tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is CC(=O)CCCCCCC(=O)c1csc(-c2csc(CNC(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is FBZJVWOVGBKUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-14(25)9-7-5-6-8-10-17(26)15-12-30-19(24-15)16-13-29-18(23-16)11-22-20(27)28-21(2,3)4/h12-13H,5-11H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 451.61 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 159538294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).