N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide

C36H25F4N15O2S3 — CID 135230181

IUPACN-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide
SMILESCn1nnnc1-n1c(SCc2csc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2cc(-c3ccc(CSc4nc5c(F)cc(F)cc5n4-c4nnnn4C)nc3)ccc21
InChIInChI=1S/C36H25F4N15O2S3/c1-52-32(46-48-50-52)54-27-11-9-19(12-26(27)43-34(54)60-18-23-17-58-31(42-23)45-30(56)36(39,40)57-24-6-4-3-5-7-24)20-8-10-22(41-15-20)16-59-35-44-29-25(38)13-21(37)14-28(29)55(35)33-47-49-51-53(33)2/h3-15,17H,16,18H2,1-2H3,(H,42,45,56)
InChIKeyHVJVGSXBHYULPG-UHFFFAOYSA-N
MW871.89 g/mol
LogP6.40
Rot. Bonds13

About N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide

N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide (PubChem CID 135230181) has the molecular formula C36H25F4N15O2S3 and a molecular weight of 871.89 g/mol. Its IUPAC name is N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide
PubChem CID135230181
Molecular FormulaC36H25F4N15O2S3
Molecular Weight871.89 g/mol
Exact Mass871.14
IUPAC NameN-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide
SMILESCn1nnnc1-n1c(SCc2csc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2cc(-c3ccc(CSc4nc5c(F)cc(F)cc5n4-c4nnnn4C)nc3)ccc21
InChIInChI=1S/C36H25F4N15O2S3/c1-52-32(46-48-50-52)54-27-11-9-19(12-26(27)43-34(54)60-18-23-17-58-31(42-23)45-30(56)36(39,40)57-24-6-4-3-5-7-24)20-8-10-22(41-15-20)16-59-35-44-29-25(38)13-21(37)14-28(29)55(35)33-47-49-51-53(33)2/h3-15,17H,16,18H2,1-2H3,(H,42,45,56)
InChIKeyHVJVGSXBHYULPG-UHFFFAOYSA-N
XLogP6.40
TPSA186.95 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.89
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide?
The IUPAC name of N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide (CID 135230181) is N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide.
What is the SMILES notation for N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide?
The canonical SMILES for N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide is Cn1nnnc1-n1c(SCc2csc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2cc(-c3ccc(CSc4nc5c(F)cc(F)cc5n4-c4nnnn4C)nc3)ccc21.
What is the InChIKey of N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide?
The InChIKey is HVJVGSXBHYULPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F4N15O2S3/c1-52-32(46-48-50-52)54-27-11-9-19(12-26(27)43-34(54)60-18-23-17-58-31(42-23)45-30(56)36(39,40)57-24-6-4-3-5-7-24)20-8-10-22(41-15-20)16-59-35-44-29-25(38)13-21(37)14-28(29)55(35)33-47-49-51-53(33)2/h3-15,17H,16,18H2,1-2H3,(H,42,45,56).
What are the key properties of N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide?
N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide has a molecular weight of 871.89 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[6-[[4,6-difluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2,2-difluoro-2-phenoxyacetamide is sourced from PubChem (CID 135230181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).