cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C28H30N4O3S — CID 122670160

About cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 122670160) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 122670160
• Molecular Formula: C28H30N4O3S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.20
• IUPAC Name: cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nc(C)cc3cccnc23)cc(-c2cnc([C@]3(O)CC[C@@H](C(=O)O)C(C)(C)C3)s2)c1
• InChI: InChI=1S/C28H30N4O3S/c1-16-10-19(13-20(11-16)32-24-23-18(6-5-9-29-23)12-17(2)31-24)22-14-30-26(36-22)28(35)8-7-21(25(33)34)27(3,4)15-28/h5-6,9-14,21,35H,7-8,15H2,1-4H3,(H,31,32)(H,33,34)/t21-,28-/m0/s1
• InChIKey: LJZFQNIKHWMBMO-KMRXNPHXSA-N
• XLogP: 6.21
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	6.21
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-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 122670160) is cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-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-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nc(C)cc3cccnc23)cc(-c2cnc([C@]3(O)CC[C@@H](C(=O)O)C(C)(C)C3)s2)c1.

What is the InChIKey of cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is LJZFQNIKHWMBMO-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-16-10-19(13-20(11-16)32-24-23-18(6-5-9-29-23)12-17(2)31-24)22-14-30-26(36-22)28(35)8-7-21(25(33)34)27(3,4)15-28/h5-6,9-14,21,35H,7-8,15H2,1-4H3,(H,31,32)(H,33,34)/t21-,28-/m0/s1.

What are the key properties of cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 502.64 g/mol, XLogP of 6.21, 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-[3-methyl-5-[(6-methyl-1,7-naphthyridin-8-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122670160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).