tert-butyl 3-[4-pyrrolidin-1-yl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C24H29N5O3S — CID 142396625

IUPACtert-butyl 3-[4-pyrrolidin-1-yl-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(N4CCCC4)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C24H29N5O3S/c1-24(2,3)32-23(30)29-15-12-16(29)14-28(13-15)22-26-19-18(27-9-4-5-10-27)7-6-17(20(19)31-22)21-25-8-11-33-21/h6-8,11,15-16H,4-5,9-10,12-14H2,1-3H3
InChIKeyNISPOVYJALOTAV-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.75
Rot. Bonds3

About tert-butyl 3-[4-pyrrolidin-1-yl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[4-pyrrolidin-1-yl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396625) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is tert-butyl 3-[4-pyrrolidin-1-yl-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-pyrrolidin-1-yl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID142396625
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Nametert-butyl 3-[4-pyrrolidin-1-yl-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(N4CCCC4)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C24H29N5O3S/c1-24(2,3)32-23(30)29-15-12-16(29)14-28(13-15)22-26-19-18(27-9-4-5-10-27)7-6-17(20(19)31-22)21-25-8-11-33-21/h6-8,11,15-16H,4-5,9-10,12-14H2,1-3H3
InChIKeyNISPOVYJALOTAV-UHFFFAOYSA-N
XLogP4.75
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-pyrrolidin-1-yl-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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Related Compounds

tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396542
tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395714
tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396269
tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395949
tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396544
tert-butyl 3-[4-(2-amino-1,1-difluoro-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395840
tert-butyl 3-[7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396545
tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142395956
tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396351
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
tert-butyl 3-[4-[(3R)-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 142396051
tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-3-methylbutoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395839

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-pyrrolidin-1-yl-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-pyrrolidin-1-yl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396625) is tert-butyl 3-[4-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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(N4CCCC4)ccc(-c4nccs4)c3o1)C2.
What is the InChIKey of tert-butyl 3-[4-pyrrolidin-1-yl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is NISPOVYJALOTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-24(2,3)32-23(30)29-15-12-16(29)14-28(13-15)22-26-19-18(27-9-4-5-10-27)7-6-17(20(19)31-22)21-25-8-11-33-21/h6-8,11,15-16H,4-5,9-10,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-[4-pyrrolidin-1-yl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[4-pyrrolidin-1-yl-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 467.60 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-pyrrolidin-1-yl-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 142396625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).