N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C15H14BrF2N7O2S2 — CID 146636529

About N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 146636529) has the molecular formula C15H14BrF2N7O2S2 and a molecular weight of 506.36 g/mol. Its IUPAC name is N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
• PubChem CID: 146636529
• Molecular Formula: C15H14BrF2N7O2S2
• Molecular Weight: 506.36 g/mol
• Exact Mass: 504.98
• IUPAC Name: N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)Nc1nnc(Br)s1
• InChI: InChI=1S/C15H14BrF2N7O2S2/c16-12-23-24-14(29-12)20-9(26)6-28-13-21-10-8(11(27)22-13)5-19-25(10)7-1-3-15(17,18)4-2-7/h5,7H,1-4,6H2,(H,20,24,26)(H,21,22,27)
• InChIKey: QMTPSRYITHIUBO-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 146636529) is N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

The canonical SMILES for N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is O=C(CSc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)Nc1nnc(Br)s1.

What is the InChIKey of N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

The InChIKey is QMTPSRYITHIUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2N7O2S2/c16-12-23-24-14(29-12)20-9(26)6-28-13-21-10-8(11(27)22-13)5-19-25(10)7-1-3-15(17,18)4-2-7/h5,7H,1-4,6H2,(H,20,24,26)(H,21,22,27).

What are the key properties of N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 506.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 146636529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).