(2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide

C28H28F2N8O3S2 — CID 90186070

About (2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide

(2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide (PubChem CID 90186070) has the molecular formula C28H28F2N8O3S2 and a molecular weight of 626.72 g/mol. Its IUPAC name is (2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide
• PubChem CID: 90186070
• Molecular Formula: C28H28F2N8O3S2
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.17
• IUPAC Name: (2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide
• SMILES: O=C(Cc1cccc(N2CC(F)(F)C2)n1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)[C@H](O)c4ccccc4)s3)C2)s1
• InChI: InChI=1S/C28H28F2N8O3S2/c29-28(30)14-38(15-28)20-11-5-10-19(31-20)13-21(39)32-26-36-34-24(42-26)17-8-4-9-18(12-17)25-35-37-27(43-25)33-23(41)22(40)16-6-2-1-3-7-16/h1-3,5-7,10-11,17-18,22,40H,4,8-9,12-15H2,(H,32,36,39)(H,33,37,41)/t17-,18-,22+/m0/s1
• InChIKey: DHVXIMURILYPRM-NPPFBWRTSA-N
• XLogP: 4.53
• TPSA: 146.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide?

The IUPAC name of (2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide (CID 90186070) is (2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide.

What is the SMILES notation for (2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide?

The canonical SMILES for (2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide is O=C(Cc1cccc(N2CC(F)(F)C2)n1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)[C@H](O)c4ccccc4)s3)C2)s1.

What is the InChIKey of (2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide?

The InChIKey is DHVXIMURILYPRM-NPPFBWRTSA-N. The full InChI is InChI=1S/C28H28F2N8O3S2/c29-28(30)14-38(15-28)20-11-5-10-19(31-20)13-21(39)32-26-36-34-24(42-26)17-8-4-9-18(12-17)25-35-37-27(43-25)33-23(41)22(40)16-6-2-1-3-7-16/h1-3,5-7,10-11,17-18,22,40H,4,8-9,12-15H2,(H,32,36,39)(H,33,37,41)/t17-,18-,22+/m0/s1.

What are the key properties of (2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide?

(2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide has a molecular weight of 626.72 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 90186070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).