tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate

C26H24F6N4O6S — CID 164873715

IUPACtert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)c2ccc(-c3nnc(CC(F)(F)F)o3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C26H24F6N4O6S/c1-24(2,3)42-23(38)33-17-13-43(39)19-9-6-15(21-35-34-20(40-21)11-25(27,28)29)10-18(19)36(22(17)37)12-14-4-7-16(8-5-14)41-26(30,31)32/h4-10,17H,11-13H2,1-3H3,(H,33,38)/t17-,43?/m0/s1
InChIKeyPHXOALMOGZFCRU-UFGCFNBLSA-N
MW634.56 g/mol
LogP5.29
Rot. Bonds6

About tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate (PubChem CID 164873715) has the molecular formula C26H24F6N4O6S and a molecular weight of 634.56 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate
PubChem CID164873715
Molecular FormulaC26H24F6N4O6S
Molecular Weight634.56 g/mol
Exact Mass634.13
IUPAC Nametert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)c2ccc(-c3nnc(CC(F)(F)F)o3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C26H24F6N4O6S/c1-24(2,3)42-23(38)33-17-13-43(39)19-9-6-15(21-35-34-20(40-21)11-25(27,28)29)10-18(19)36(22(17)37)12-14-4-7-16(8-5-14)41-26(30,31)32/h4-10,17H,11-13H2,1-3H3,(H,33,38)/t17-,43?/m0/s1
InChIKeyPHXOALMOGZFCRU-UFGCFNBLSA-N
XLogP5.29
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate (CID 164873715) is tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)c2ccc(-c3nnc(CC(F)(F)F)o3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate?
The InChIKey is PHXOALMOGZFCRU-UFGCFNBLSA-N. The full InChI is InChI=1S/C26H24F6N4O6S/c1-24(2,3)42-23(38)33-17-13-43(39)19-9-6-15(21-35-34-20(40-21)11-25(27,28)29)10-18(19)36(22(17)37)12-14-4-7-16(8-5-14)41-26(30,31)32/h4-10,17H,11-13H2,1-3H3,(H,33,38)/t17-,43?/m0/s1.
What are the key properties of tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate has a molecular weight of 634.56 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1,4-dioxo-7-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 164873715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).