cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid

C24H28N4O4S — CID 118558096

About cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid

cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 118558096) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 118558096
• Molecular Formula: C24H28N4O4S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.18
• IUPAC Name: cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: COc1ccnc(Nc2cc(C)cc(-c3cnc([C@]4(O)CC[C@@H](C(=O)O)C(C)(C)C4)s3)n2)c1
• InChI: InChI=1S/C24H28N4O4S/c1-14-9-17(27-20(10-14)28-19-11-15(32-4)6-8-25-19)18-12-26-22(33-18)24(31)7-5-16(21(29)30)23(2,3)13-24/h6,8-12,16,31H,5,7,13H2,1-4H3,(H,29,30)(H,25,27,28)/t16-,24-/m0/s1
• InChIKey: DBISVGIQFVJQGK-FYSMJZIKSA-N
• XLogP: 4.76
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (CID 118558096) is cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is COc1ccnc(Nc2cc(C)cc(-c3cnc([C@]4(O)CC[C@@H](C(=O)O)C(C)(C)C4)s3)n2)c1.

What is the InChIKey of cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is DBISVGIQFVJQGK-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-14-9-17(27-20(10-14)28-19-11-15(32-4)6-8-25-19)18-12-26-22(33-18)24(31)7-5-16(21(29)30)23(2,3)13-24/h6,8-12,16,31H,5,7,13H2,1-4H3,(H,29,30)(H,25,27,28)/t16-,24-/m0/s1.

What are the key properties of cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?

cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 468.58 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-4-hydroxy-4-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118558096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).