N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C32H36ClFN6O10S — CID 68591861

About N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 68591861) has the molecular formula C32H36ClFN6O10S and a molecular weight of 751.19 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 68591861
• Molecular Formula: C32H36ClFN6O10S
• Molecular Weight: 751.19 g/mol
• Exact Mass: 750.19
• IUPAC Name: N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: Cc1nnc([C@H]2CC[C@H](NC(=O)/C(F)=C/c3ccc(Cl)cc3)[C@H](NC(=O)c3nc4c(s3)CN(C)CC4)C2)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C26H28ClFN6O3S.C6H8O7/c1-14-32-33-25(37-14)16-5-8-19(29-23(35)18(28)11-15-3-6-17(27)7-4-15)21(12-16)30-24(36)26-31-20-9-10-34(2)13-22(20)38-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6-7,11,16,19,21H,5,8-10,12-13H2,1-2H3,(H,29,35)(H,30,36);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b18-11-;/t16-,19-,21+;/m0./s1
• InChIKey: QKUIEQKBOJFSQP-XHFCOIROSA-N
• XLogP: 2.79
• TPSA: 245.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.19
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 68591861) is N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1nnc([C@H]2CC[C@H](NC(=O)/C(F)=C/c3ccc(Cl)cc3)[C@H](NC(=O)c3nc4c(s3)CN(C)CC4)C2)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is QKUIEQKBOJFSQP-XHFCOIROSA-N. The full InChI is InChI=1S/C26H28ClFN6O3S.C6H8O7/c1-14-32-33-25(37-14)16-5-8-19(29-23(35)18(28)11-15-3-6-17(27)7-4-15)21(12-16)30-24(36)26-31-20-9-10-34(2)13-22(20)38-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6-7,11,16,19,21H,5,8-10,12-13H2,1-2H3,(H,29,35)(H,30,36);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b18-11-;/t16-,19-,21+;/m0./s1.

What are the key properties of N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 751.19 g/mol, XLogP of 2.79, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,5S)-2-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 68591861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).