4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C25H24N4O3S2 — CID 67249902

IUPAC4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(-c3cccs3)n2)cc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C25H24N4O3S2/c1-15-11-17(21-14-27-23(34-21)25(32)7-4-16(5-8-25)22(30)31)13-18(12-15)28-24-26-9-6-19(29-24)20-3-2-10-33-20/h2-3,6,9-14,16,32H,4-5,7-8H2,1H3,(H,30,31)(H,26,28,29)
InChIKeySKEDKCUBSYMHPH-UHFFFAOYSA-N
MW492.63 g/mol
LogP5.84
Rot. Bonds6

About 4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 67249902) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID67249902
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Name4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(-c3cccs3)n2)cc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C25H24N4O3S2/c1-15-11-17(21-14-27-23(34-21)25(32)7-4-16(5-8-25)22(30)31)13-18(12-15)28-24-26-9-6-19(29-24)20-3-2-10-33-20/h2-3,6,9-14,16,32H,4-5,7-8H2,1H3,(H,30,31)(H,26,28,29)
InChIKeySKEDKCUBSYMHPH-UHFFFAOYSA-N
XLogP5.84
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 67249902) is 4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(-c3cccs3)n2)cc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1.
What is the InChIKey of 4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SKEDKCUBSYMHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-15-11-17(21-14-27-23(34-21)25(32)7-4-16(5-8-25)22(30)31)13-18(12-15)28-24-26-9-6-19(29-24)20-3-2-10-33-20/h2-3,6,9-14,16,32H,4-5,7-8H2,1H3,(H,30,31)(H,26,28,29).
What are the key properties of 4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 492.63 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[5-[3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67249902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).