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

C21H16F2N8O2S2 — CID 135230406

IUPAC2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide
SMILESCn1nnnc1-n1c(SCc2csc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccccc21
InChIInChI=1S/C21H16F2N8O2S2/c1-30-19(27-28-29-30)31-16-10-6-5-9-15(16)25-20(31)35-12-13-11-34-18(24-13)26-17(32)21(22,23)33-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,24,26,32)
InChIKeyVYHIKOGQZUBKTE-UHFFFAOYSA-N
MW514.54 g/mol
LogP3.91
Rot. Bonds8

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

2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide (PubChem CID 135230406) has the molecular formula C21H16F2N8O2S2 and a molecular weight of 514.54 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide
PubChem CID135230406
Molecular FormulaC21H16F2N8O2S2
Molecular Weight514.54 g/mol
Exact Mass514.08
IUPAC Name2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide
SMILESCn1nnnc1-n1c(SCc2csc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccccc21
InChIInChI=1S/C21H16F2N8O2S2/c1-30-19(27-28-29-30)31-16-10-6-5-9-15(16)25-20(31)35-12-13-11-34-18(24-13)26-17(32)21(22,23)33-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,24,26,32)
InChIKeyVYHIKOGQZUBKTE-UHFFFAOYSA-N
XLogP3.91
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide?
The IUPAC name of 2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide (CID 135230406) is 2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for 2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide?
The canonical SMILES for 2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide is Cn1nnnc1-n1c(SCc2csc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccccc21.
What is the InChIKey of 2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide?
The InChIKey is VYHIKOGQZUBKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N8O2S2/c1-30-19(27-28-29-30)31-16-10-6-5-9-15(16)25-20(31)35-12-13-11-34-18(24-13)26-17(32)21(22,23)33-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,24,26,32).
What are the key properties of 2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide?
2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide has a molecular weight of 514.54 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 135230406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).