tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate

C20H26F3N3O3S — CID 130338500

IUPACtert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(c1)[nH]c(=S)n2CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C20H26F3N3O3S/c1-19(2,3)29-18(27)25(14-6-8-28-9-7-14)11-13-4-5-16-15(10-13)24-17(30)26(16)12-20(21,22)23/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,24,30)
InChIKeyDWUJVKNVIBCQEJ-UHFFFAOYSA-N
MW445.51 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate

tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate (PubChem CID 130338500) has the molecular formula C20H26F3N3O3S and a molecular weight of 445.51 g/mol. Its IUPAC name is tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate
PubChem CID130338500
Molecular FormulaC20H26F3N3O3S
Molecular Weight445.51 g/mol
Exact Mass445.16
IUPAC Nametert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(c1)[nH]c(=S)n2CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C20H26F3N3O3S/c1-19(2,3)29-18(27)25(14-6-8-28-9-7-14)11-13-4-5-16-15(10-13)24-17(30)26(16)12-20(21,22)23/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,24,30)
InChIKeyDWUJVKNVIBCQEJ-UHFFFAOYSA-N
XLogP5.18
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate (CID 130338500) is tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc2c(c1)[nH]c(=S)n2CC(F)(F)F)C1CCOCC1.
What is the InChIKey of tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate?
The InChIKey is DWUJVKNVIBCQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3S/c1-19(2,3)29-18(27)25(14-6-8-28-9-7-14)11-13-4-5-16-15(10-13)24-17(30)26(16)12-20(21,22)23/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,24,30).
What are the key properties of tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate?
tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate has a molecular weight of 445.51 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate is sourced from PubChem (CID 130338500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).