N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide

C32H29F2N7O2S — CID 25174816

IUPACN-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nsc(NC(=O)N(CCc3cnccn3)CCC(c3ccc(F)cc3)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C32H29F2N7O2S/c1-21(42)37-27-12-6-24(7-13-27)30-38-31(44-40-30)39-32(43)41(18-14-28-20-35-16-17-36-28)19-15-29(22-2-8-25(33)9-3-22)23-4-10-26(34)11-5-23/h2-13,16-17,20,29H,14-15,18-19H2,1H3,(H,37,42)(H,38,39,40,43)
InChIKeyFPUQHHQJGMJUKS-UHFFFAOYSA-N
MW613.69 g/mol
LogP6.53
Rot. Bonds11

About N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide

N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide (PubChem CID 25174816) has the molecular formula C32H29F2N7O2S and a molecular weight of 613.69 g/mol. Its IUPAC name is N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide
PubChem CID25174816
Molecular FormulaC32H29F2N7O2S
Molecular Weight613.69 g/mol
Exact Mass613.21
IUPAC NameN-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nsc(NC(=O)N(CCc3cnccn3)CCC(c3ccc(F)cc3)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C32H29F2N7O2S/c1-21(42)37-27-12-6-24(7-13-27)30-38-31(44-40-30)39-32(43)41(18-14-28-20-35-16-17-36-28)19-15-29(22-2-8-25(33)9-3-22)23-4-10-26(34)11-5-23/h2-13,16-17,20,29H,14-15,18-19H2,1H3,(H,37,42)(H,38,39,40,43)
InChIKeyFPUQHHQJGMJUKS-UHFFFAOYSA-N
XLogP6.53
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-(4-(4-Fluorophenyl)-1-methyl-2-(methylthio)-1H-imidazol-5-YL)pyridin-2-YL)acetamide
CID 10450926
N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-propylimidazol-4-yl]-2-pyridinyl]acetamide
CID 11014483
N-methyl-N-[2-[[3-(4-propan-2-ylpyridin-2-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(trifluoromethyl)pyridin-3-yl]acetamide
CID 155230164
2-(5-(2-acetamidopyridin-4-yl)-4-(4-fluorophenyl)-2-(methylthio)-1H-imidazol-1-yl)-N,N-diethylacetamide
CID 50899368
2-(4-fluorophenyl)-N-(4-(4-(4-fluorophenyl)-1-methyl-2-(methylthio)-1H-imidazol-5-yl)pyridin-2-yl)acetamide
CID 52946501
N-(4-(1-cyclohexyl-4-(4-fluorophenyl)-2-(methylthio)-1H-imidazol-5-yl)pyridin-2-yl)acetamide
CID 52946709
N-(4-(1-ethyl-4-(4-fluorophenyl)-2-(methylthio)-1H-imidazol-5-yl)pyridin-2-yl)-2-(4-fluorophenyl)acetamide
CID 52947961
N-(4-(4-(4-fluorophenyl)-2-(methylthio)-1-(pentan-3-yl)-1H-imidazol-5-yl)pyridin-2-yl)acetamide
CID 52948960
N-(4-(4-(4-fluorophenyl)-1-(3-fluoropropyl)-2-(methylthio)-1H-imidazol-5-yl)pyridin-2-yl)acetamide
CID 52949171
2-[5-(2-acetamido-4-pyridinyl)-4-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylacetamide
CID 118725887
N-[5-[5-(4-fluorophenyl)-3-methyl-2-methylsulfinylimidazol-4-yl]-2-pyridinyl]acetamide
CID 162649217
US11649237, Example 45
CID 137524936

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide (CID 25174816) is N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nsc(NC(=O)N(CCc3cnccn3)CCC(c3ccc(F)cc3)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide?
The InChIKey is FPUQHHQJGMJUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N7O2S/c1-21(42)37-27-12-6-24(7-13-27)30-38-31(44-40-30)39-32(43)41(18-14-28-20-35-16-17-36-28)19-15-29(22-2-8-25(33)9-3-22)23-4-10-26(34)11-5-23/h2-13,16-17,20,29H,14-15,18-19H2,1H3,(H,37,42)(H,38,39,40,43).
What are the key properties of N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide?
N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide has a molecular weight of 613.69 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 25174816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).