2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide

C56H43F2N19O3S3 — CID 162570314

IUPAC2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide
SMILESCc1noc(-n2c(SCc3cccc(-c4ccc5c(c4)nc(SCc4ccccn4)n5-c4nnnn4C)n3)nc3ccc(-c4cccc(OC(F)(F)C(=O)Nc5cccc(CSc6nc7ccccc7n6-c6nnnn6C)n5)c4)cc32)c1C
InChIInChI=1S/C56H43F2N19O3S3/c1-32-33(2)68-80-49(32)75-47-28-35(34-12-9-16-40(26-34)79-56(57,58)50(78)65-48-20-11-15-39(61-48)31-83-54-62-42-17-5-6-19-45(42)76(54)51-66-69-71-73(51)3)21-23-43(47)63-53(75)82-30-38-14-10-18-41(60-38)36-22-24-46-44(27-36)64-55(77(46)52-67-70-72-74(52)4)81-29-37-13-7-8-25-59-37/h5-28H,29-31H2,1-4H3,(H,61,65,78)
InChIKeyQEZSMDWFIWZGQI-UHFFFAOYSA-N
MW1164.29 g/mol
LogP10.36
Rot. Bonds18

About 2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide

2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide (PubChem CID 162570314) has the molecular formula C56H43F2N19O3S3 and a molecular weight of 1164.29 g/mol. Its IUPAC name is 2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide
PubChem CID162570314
Molecular FormulaC56H43F2N19O3S3
Molecular Weight1164.29 g/mol
Exact Mass1163.29
IUPAC Name2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide
SMILESCc1noc(-n2c(SCc3cccc(-c4ccc5c(c4)nc(SCc4ccccn4)n5-c4nnnn4C)n3)nc3ccc(-c4cccc(OC(F)(F)C(=O)Nc5cccc(CSc6nc7ccccc7n6-c6nnnn6C)n5)c4)cc32)c1C
InChIInChI=1S/C56H43F2N19O3S3/c1-32-33(2)68-80-49(32)75-47-28-35(34-12-9-16-40(26-34)79-56(57,58)50(78)65-48-20-11-15-39(61-48)31-83-54-62-42-17-5-6-19-45(42)76(54)51-66-69-71-73(51)3)21-23-43(47)63-53(75)82-30-38-14-10-18-41(60-38)36-22-24-46-44(27-36)64-55(77(46)52-67-70-72-74(52)4)81-29-37-13-7-8-25-59-37/h5-28H,29-31H2,1-4H3,(H,61,65,78)
InChIKeyQEZSMDWFIWZGQI-UHFFFAOYSA-N
XLogP10.36
TPSA243.69 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.29
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Analyze 2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide (CID 162570314) is 2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide is Cc1noc(-n2c(SCc3cccc(-c4ccc5c(c4)nc(SCc4ccccn4)n5-c4nnnn4C)n3)nc3ccc(-c4cccc(OC(F)(F)C(=O)Nc5cccc(CSc6nc7ccccc7n6-c6nnnn6C)n5)c4)cc32)c1C.
What is the InChIKey of 2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide?
The InChIKey is QEZSMDWFIWZGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43F2N19O3S3/c1-32-33(2)68-80-49(32)75-47-28-35(34-12-9-16-40(26-34)79-56(57,58)50(78)65-48-20-11-15-39(61-48)31-83-54-62-42-17-5-6-19-45(42)76(54)51-66-69-71-73(51)3)21-23-43(47)63-53(75)82-30-38-14-10-18-41(60-38)36-22-24-46-44(27-36)64-55(77(46)52-67-70-72-74(52)4)81-29-37-13-7-8-25-59-37/h5-28H,29-31H2,1-4H3,(H,61,65,78).
What are the key properties of 2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide?
2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide has a molecular weight of 1164.29 g/mol, XLogP of 10.36, 18 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[[6-[1-(1-methyltetrazol-5-yl)-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-5-yl]-2-pyridinyl]methylsulfanyl]benzimidazol-5-yl]phenoxy]-2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 162570314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).