2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C26H30N8O3S2 — CID 118444097

About 2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 118444097) has the molecular formula C26H30N8O3S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 118444097
• Molecular Formula: C26H30N8O3S2
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.19
• IUPAC Name: 2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COc1ccnc(CCNc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5cc(OC)ccn5)s4)C3)s2)c1
• InChI: InChI=1S/C26H30N8O3S2/c1-36-20-7-10-27-18(13-20)6-9-29-25-33-31-23(38-25)16-4-3-5-17(12-16)24-32-34-26(39-24)30-22(35)15-19-14-21(37-2)8-11-28-19/h7-8,10-11,13-14,16-17H,3-6,9,12,15H2,1-2H3,(H,29,33)(H,30,34,35)/t16-,17-/m0/s1
• InChIKey: JRMKLLNHNLKJFF-IRXDYDNUSA-N
• XLogP: 4.47
• TPSA: 136.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 118444097) is 2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccnc(CCNc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5cc(OC)ccn5)s4)C3)s2)c1.

What is the InChIKey of 2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is JRMKLLNHNLKJFF-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H30N8O3S2/c1-36-20-7-10-27-18(13-20)6-9-29-25-33-31-23(38-25)16-4-3-5-17(12-16)24-32-34-26(39-24)30-22(35)15-19-14-21(37-2)8-11-28-19/h7-8,10-11,13-14,16-17H,3-6,9,12,15H2,1-2H3,(H,29,33)(H,30,34,35)/t16-,17-/m0/s1.

What are the key properties of 2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 566.71 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[2-(4-methoxy-2-pyridinyl)ethylamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 118444097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).