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

C23H26N4O3S — CID 118557983

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

cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 118557983) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118557983
• Molecular Formula: C23H26N4O3S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.17
• IUPAC Name: cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccnc(Nc2cccc(-c3cnc([C@]4(O)CC[C@@H](C(=O)O)C(C)(C)C4)s3)n2)c1
• InChI: InChI=1S/C23H26N4O3S/c1-14-8-10-24-19(11-14)27-18-6-4-5-16(26-18)17-12-25-21(31-17)23(30)9-7-15(20(28)29)22(2,3)13-23/h4-6,8,10-12,15,30H,7,9,13H2,1-3H3,(H,28,29)(H,24,26,27)/t15-,23-/m0/s1
• InChIKey: IOVKRISMMDUXAO-WNSKOXEYSA-N
• XLogP: 4.75
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 118557983) is cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccnc(Nc2cccc(-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-2,2-dimethyl-4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is IOVKRISMMDUXAO-WNSKOXEYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-14-8-10-24-19(11-14)27-18-6-4-5-16(26-18)17-12-25-21(31-17)23(30)9-7-15(20(28)29)22(2,3)13-23/h4-6,8,10-12,15,30H,7,9,13H2,1-3H3,(H,28,29)(H,24,26,27)/t15-,23-/m0/s1.

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

cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 438.55 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118557983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).