tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H28N2O5S — CID 101027592

IUPACtert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C2=CC(c3ccc4c(c3)OCO4)=Nc3ccccc3S2)COC1(C)C
InChIInChI=1S/C26H28N2O5S/c1-25(2,3)33-24(29)28-19(14-32-26(28,4)5)23-13-18(27-17-8-6-7-9-22(17)34-23)16-10-11-20-21(12-16)31-15-30-20/h6-13,19H,14-15H2,1-5H3/t19-/m0/s1
InChIKeyWKRWQNKVHMVQDD-IBGZPJMESA-N
MW480.59 g/mol
LogP5.90
Rot. Bonds2

About tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 101027592) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID101027592
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Nametert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C2=CC(c3ccc4c(c3)OCO4)=Nc3ccccc3S2)COC1(C)C
InChIInChI=1S/C26H28N2O5S/c1-25(2,3)33-24(29)28-19(14-32-26(28,4)5)23-13-18(27-17-8-6-7-9-22(17)34-23)16-10-11-20-21(12-16)31-15-30-20/h6-13,19H,14-15H2,1-5H3/t19-/m0/s1
InChIKeyWKRWQNKVHMVQDD-IBGZPJMESA-N
XLogP5.90
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 101027592) is tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](C2=CC(c3ccc4c(c3)OCO4)=Nc3ccccc3S2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WKRWQNKVHMVQDD-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-25(2,3)33-24(29)28-19(14-32-26(28,4)5)23-13-18(27-17-8-6-7-9-22(17)34-23)16-10-11-20-21(12-16)31-15-30-20/h6-13,19H,14-15H2,1-5H3/t19-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[4-(1,3-benzodioxol-5-yl)-1,5-benzothiazepin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101027592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).