2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C28H34N10O2S2 — CID 90163382

About 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90163382) has the molecular formula C28H34N10O2S2 and a molecular weight of 606.78 g/mol. Its IUPAC name is 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 90163382
• Molecular Formula: C28H34N10O2S2
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.23
• IUPAC Name: 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CN(C)c1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(N(C)C)cn5)s4)C3)s2)nc1
• InChI: InChI=1S/C28H34N10O2S2/c1-37(2)21-10-8-19(29-15-21)13-23(39)31-27-35-33-25(41-27)17-6-5-7-18(12-17)26-34-36-28(42-26)32-24(40)14-20-9-11-22(16-30-20)38(3)4/h8-11,15-18H,5-7,12-14H2,1-4H3,(H,31,35,39)(H,32,36,40)/t17-,18-/m0/s1
• InChIKey: BQGABKYRGMDCLJ-ROUUACIJSA-N
• XLogP: 4.12
• TPSA: 142.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90163382) is 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is CN(C)c1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(N(C)C)cn5)s4)C3)s2)nc1.

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

The InChIKey is BQGABKYRGMDCLJ-ROUUACIJSA-N. The full InChI is InChI=1S/C28H34N10O2S2/c1-37(2)21-10-8-19(29-15-21)13-23(39)31-27-35-33-25(41-27)17-6-5-7-18(12-17)26-34-36-28(42-26)32-24(40)14-20-9-11-22(16-30-20)38(3)4/h8-11,15-18H,5-7,12-14H2,1-4H3,(H,31,35,39)(H,32,36,40)/t17-,18-/m0/s1.

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

2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 606.78 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90163382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).