1-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 140789664

IUPAC1-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
SMILESCc1cc(Nc2nc(C)cc3cccnc23)cc(-c2cnc(C3CCC(O)(C(=O)O)C(C)(C)C3)s2)c1
InChIInChI=1S/C28H30N4O3S/c1-16-10-20(13-21(11-16)32-24-23-18(6-5-9-29-23)12-17(2)31-24)22-15-30-25(36-22)19-7-8-28(35,26(33)34)27(3,4)14-19/h5-6,9-13,15,19,35H,7-8,14H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyUYMFKMUWYYAFKU-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.22
Rot. Bonds5

About 1-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

1-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 140789664) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 1-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 Name1-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 CID140789664
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name1-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
SMILESCc1cc(Nc2nc(C)cc3cccnc23)cc(-c2cnc(C3CCC(O)(C(=O)O)C(C)(C)C3)s2)c1
InChIInChI=1S/C28H30N4O3S/c1-16-10-20(13-21(11-16)32-24-23-18(6-5-9-29-23)12-17(2)31-24)22-15-30-25(36-22)19-7-8-28(35,26(33)34)27(3,4)14-19/h5-6,9-13,15,19,35H,7-8,14H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyUYMFKMUWYYAFKU-UHFFFAOYSA-N
XLogP6.22
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-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 1-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 140789664) is 1-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 1-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 1-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(C3CCC(O)(C(=O)O)C(C)(C)C3)s2)c1.
What is the InChIKey of 1-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 UYMFKMUWYYAFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-16-10-20(13-21(11-16)32-24-23-18(6-5-9-29-23)12-17(2)31-24)22-15-30-25(36-22)19-7-8-28(35,26(33)34)27(3,4)14-19/h5-6,9-13,15,19,35H,7-8,14H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 1-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?
1-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 6.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-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 140789664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).