(2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide

C22H25FN6O2S — CID 163714855

About (2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide

(2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 163714855) has the molecular formula C22H25FN6O2S and a molecular weight of 456.55 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 163714855
• Molecular Formula: C22H25FN6O2S
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.17
• IUPAC Name: (2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CO[C@H](C(=O)Nc1nnc(NC2CCC(c3cccnn3)CC2)s1)c1ccc(F)c(C)c1
• InChI: InChI=1S/C22H25FN6O2S/c1-13-12-15(7-10-17(13)23)19(31-2)20(30)26-22-29-28-21(32-22)25-16-8-5-14(6-9-16)18-4-3-11-24-27-18/h3-4,7,10-12,14,16,19H,5-6,8-9H2,1-2H3,(H,25,28)(H,26,29,30)/t14?,16?,19-/m0/s1
• InChIKey: YSJSOLIULADGTA-KJXMEXGPSA-N
• XLogP: 4.24
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of (2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 163714855) is (2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for (2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for (2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide is CO[C@H](C(=O)Nc1nnc(NC2CCC(c3cccnn3)CC2)s1)c1ccc(F)c(C)c1.

What is the InChIKey of (2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is YSJSOLIULADGTA-KJXMEXGPSA-N. The full InChI is InChI=1S/C22H25FN6O2S/c1-13-12-15(7-10-17(13)23)19(31-2)20(30)26-22-29-28-21(32-22)25-16-8-5-14(6-9-16)18-4-3-11-24-27-18/h3-4,7,10-12,14,16,19H,5-6,8-9H2,1-2H3,(H,25,28)(H,26,29,30)/t14?,16?,19-/m0/s1.

What are the key properties of (2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide?

(2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 456.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 163714855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).