4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid

C56H65Cl2F3N8O7S2 — CID 167691831

About 4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid

4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 167691831) has the molecular formula C56H65Cl2F3N8O7S2 and a molecular weight of 1154.22 g/mol. Its IUPAC name is 4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 167691831
• Molecular Formula: C56H65Cl2F3N8O7S2
• Molecular Weight: 1154.22 g/mol
• Exact Mass: 1152.37
• IUPAC Name: 4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)c1ccc(-c2nnc(C3=CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)s2)cc1Cl.CN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.O=C(O)C(F)(F)F.O=C(O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C27H31ClN4O2S.C16H17ClN4OS.C11H16O2.C2HF3O2/c1-31(2)25(33)21-4-3-20(12-22(21)28)24-30-29-23(35-24)19-5-7-32(8-6-19)26(34)27-13-16-9-17(14-27)11-18(10-16)15-27;1-21(2)16(22)12-4-3-11(9-13(12)17)15-20-19-14(23-15)10-5-7-18-8-6-10;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;3-2(4,5)1(6)7/h3-5,12,16-18H,6-11,13-15H2,1-2H3;3-5,9,18H,6-8H2,1-2H3;7-9H,1-6H2,(H,12,13);(H,6,7)
• InChIKey: XMFXKNKCHNVVAC-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 199.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.22
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid (CID 167691831) is 4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)c1ccc(-c2nnc(C3=CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)s2)cc1Cl.CN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.O=C(O)C(F)(F)F.O=C(O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is XMFXKNKCHNVVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2S.C16H17ClN4OS.C11H16O2.C2HF3O2/c1-31(2)25(33)21-4-3-20(12-22(21)28)24-30-29-23(35-24)19-5-7-32(8-6-19)26(34)27-13-16-9-17(14-27)11-18(10-16)15-27;1-21(2)16(22)12-4-3-11(9-13(12)17)15-20-19-14(23-15)10-5-7-18-8-6-10;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;3-2(4,5)1(6)7/h3-5,12,16-18H,6-11,13-15H2,1-2H3;3-5,9,18H,6-8H2,1-2H3;7-9H,1-6H2,(H,12,13);(H,6,7).

What are the key properties of 4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid?

4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 1154.22 g/mol, XLogP of 11.25, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[1-(adamantane-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-N,N-dimethylbenzamide;adamantane-1-carboxylic acid;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167691831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).