tert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C23H38N2O3S2 — CID 67398876

IUPACtert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1nc(CCNC(=O)CCCC2CCCCC2)cs1
InChIInChI=1S/C23H38N2O3S2/c1-22(2,3)28-20(27)23(4,5)30-21-25-18(16-29-21)14-15-24-19(26)13-9-12-17-10-7-6-8-11-17/h16-17H,6-15H2,1-5H3,(H,24,26)
InChIKeyLGMJHPWKBRLADQ-UHFFFAOYSA-N
MW454.70 g/mol
LogP5.76
Rot. Bonds10

About tert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

tert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 67398876) has the molecular formula C23H38N2O3S2 and a molecular weight of 454.70 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID67398876
Molecular FormulaC23H38N2O3S2
Molecular Weight454.70 g/mol
Exact Mass454.23
IUPAC Nametert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1nc(CCNC(=O)CCCC2CCCCC2)cs1
InChIInChI=1S/C23H38N2O3S2/c1-22(2,3)28-20(27)23(4,5)30-21-25-18(16-29-21)14-15-24-19(26)13-9-12-17-10-7-6-8-11-17/h16-17H,6-15H2,1-5H3,(H,24,26)
InChIKeyLGMJHPWKBRLADQ-UHFFFAOYSA-N
XLogP5.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 67398876) is tert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCNC(=O)CCCC2CCCCC2)cs1.
What is the InChIKey of tert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is LGMJHPWKBRLADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3S2/c1-22(2,3)28-20(27)23(4,5)30-21-25-18(16-29-21)14-15-24-19(26)13-9-12-17-10-7-6-8-11-17/h16-17H,6-15H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
tert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 454.70 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[2-(4-cyclohexylbutanoylamino)ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 67398876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).