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Tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C24H28N4O5S — CID 142395753

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(O[C@H]4CCOC4)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C24H28N4O5S/c1-24(2,3)33-23(29)28-14-10-15(28)12-27(11-14)22-26-19-18(31-16-6-8-30-13-16)5-4-17(20(19)32-22)21-25-7-9-34-21/h4-5,7,9,14-16H,6,8,10-13H2,1-3H3/t14?,15?,16-/m0/s1
InChIKeyUJQUTTLTDOBIKE-GPANFISMSA-N
MW484.58 g/mol
LogP4.32
Rot. Bonds4

About Tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

Tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142395753) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound NameTert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID142395753
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Nametert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(O[C@H]4CCOC4)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C24H28N4O5S/c1-24(2,3)33-23(29)28-14-10-15(28)12-27(11-14)22-26-19-18(31-16-6-8-30-13-16)5-4-17(20(19)32-22)21-25-7-9-34-21/h4-5,7,9,14-16H,6,8,10-13H2,1-3H3/t14?,15?,16-/m0/s1
InChIKeyUJQUTTLTDOBIKE-GPANFISMSA-N
XLogP4.32
TPSA90.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze Tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of Tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142395753) is tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for Tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for Tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(O[C@H]4CCOC4)ccc(-c4nccs4)c3o1)C2.
What is the InChIKey of Tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is UJQUTTLTDOBIKE-GPANFISMSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-24(2,3)33-23(29)28-14-10-15(28)12-27(11-14)22-26-19-18(31-16-6-8-30-13-16)5-4-17(20(19)32-22)21-25-7-9-34-21/h4-5,7,9,14-16H,6,8,10-13H2,1-3H3/t14?,15?,16-/m0/s1.
What are the key properties of Tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
Tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142395753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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