2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C32H32F4N8O2S2 — CID 123732333

IUPAC2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccc(N2CC(F)(F)C2)cc1)Nc1nnc(C2CCCC(c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cc4)s3)C2)s1
InChIInChI=1S/C32H32F4N8O2S2/c33-31(34)15-43(16-31)23-8-4-19(5-9-23)12-25(45)37-29-41-39-27(47-29)21-2-1-3-22(14-21)28-40-42-30(48-28)38-26(46)13-20-6-10-24(11-7-20)44-17-32(35,36)18-44/h4-11,21-22H,1-3,12-18H2,(H,37,41,45)(H,38,42,46)
InChIKeyUHPIKIXMVXXWBT-UHFFFAOYSA-N
MW700.79 g/mol
LogP6.10
Rot. Bonds10

About 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123732333) has the molecular formula C32H32F4N8O2S2 and a molecular weight of 700.79 g/mol. Its IUPAC name is 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID123732333
Molecular FormulaC32H32F4N8O2S2
Molecular Weight700.79 g/mol
Exact Mass700.20
IUPAC Name2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccc(N2CC(F)(F)C2)cc1)Nc1nnc(C2CCCC(c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cc4)s3)C2)s1
InChIInChI=1S/C32H32F4N8O2S2/c33-31(34)15-43(16-31)23-8-4-19(5-9-23)12-25(45)37-29-41-39-27(47-29)21-2-1-3-22(14-21)28-40-42-30(48-28)38-26(46)13-20-6-10-24(11-7-20)44-17-32(35,36)18-44/h4-11,21-22H,1-3,12-18H2,(H,37,41,45)(H,38,42,46)
InChIKeyUHPIKIXMVXXWBT-UHFFFAOYSA-N
XLogP6.10
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 123732333) is 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccc(N2CC(F)(F)C2)cc1)Nc1nnc(C2CCCC(c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cc4)s3)C2)s1.
What is the InChIKey of 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is UHPIKIXMVXXWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N8O2S2/c33-31(34)15-43(16-31)23-8-4-19(5-9-23)12-25(45)37-29-41-39-27(47-29)21-2-1-3-22(14-21)28-40-42-30(48-28)38-26(46)13-20-6-10-24(11-7-20)44-17-32(35,36)18-44/h4-11,21-22H,1-3,12-18H2,(H,37,41,45)(H,38,42,46).
What are the key properties of 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 700.79 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123732333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).