tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate

C23H33N3O4S2 — CID 159538296

IUPACtert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCCC(=O)CCCCCCCC(=O)c1csc(-c2csc(CNC(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C23H33N3O4S2/c1-5-16(27)11-9-7-6-8-10-12-19(28)17-14-32-21(26-17)18-15-31-20(25-18)13-24-22(29)30-23(2,3)4/h14-15H,5-13H2,1-4H3,(H,24,29)
InChIKeyLWGKGBOCOSFCDU-UHFFFAOYSA-N
MW479.67 g/mol
LogP6.18
Rot. Bonds13

About tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate

tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 159538296) has the molecular formula C23H33N3O4S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID159538296
Molecular FormulaC23H33N3O4S2
Molecular Weight479.67 g/mol
Exact Mass479.19
IUPAC Nametert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCCC(=O)CCCCCCCC(=O)c1csc(-c2csc(CNC(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C23H33N3O4S2/c1-5-16(27)11-9-7-6-8-10-12-19(28)17-14-32-21(26-17)18-15-31-20(25-18)13-24-22(29)30-23(2,3)4/h14-15H,5-13H2,1-4H3,(H,24,29)
InChIKeyLWGKGBOCOSFCDU-UHFFFAOYSA-N
XLogP6.18
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 56.18
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

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CID 71468929
US9216962, Cfh470
CID 71468930
US9216962, Cfh484
CID 71469043
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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-[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
Dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide
CID 10078616
Dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium
CID 10078617
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CID 159538293

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate (CID 159538296) is tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is CCC(=O)CCCCCCCC(=O)c1csc(-c2csc(CNC(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is LWGKGBOCOSFCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S2/c1-5-16(27)11-9-7-6-8-10-12-19(28)17-14-32-21(26-17)18-15-31-20(25-18)13-24-22(29)30-23(2,3)4/h14-15H,5-13H2,1-4H3,(H,24,29).
What are the key properties of tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 479.67 g/mol, XLogP of 6.18, 13 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-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 159538296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).