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

C22H25N5O2S — CID 58706557

IUPAC4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccnc(Nc2cccc(-c3cnc(N(C)C4CCC(C(=O)O)CC4)s3)n2)c1
InChIInChI=1S/C22H25N5O2S/c1-14-10-11-23-20(12-14)26-19-5-3-4-17(25-19)18-13-24-22(30-18)27(2)16-8-6-15(7-9-16)21(28)29/h3-5,10-13,15-16H,6-9H2,1-2H3,(H,28,29)(H,23,25,26)
InChIKeyKLNQXQMSLPLKPQ-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.73
Rot. Bonds6

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

4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 58706557) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID58706557
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccnc(Nc2cccc(-c3cnc(N(C)C4CCC(C(=O)O)CC4)s3)n2)c1
InChIInChI=1S/C22H25N5O2S/c1-14-10-11-23-20(12-14)26-19-5-3-4-17(25-19)18-13-24-22(30-18)27(2)16-8-6-15(7-9-16)21(28)29/h3-5,10-13,15-16H,6-9H2,1-2H3,(H,28,29)(H,23,25,26)
InChIKeyKLNQXQMSLPLKPQ-UHFFFAOYSA-N
XLogP4.73
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid (CID 58706557) is 4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid is Cc1ccnc(Nc2cccc(-c3cnc(N(C)C4CCC(C(=O)O)CC4)s3)n2)c1.
What is the InChIKey of 4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KLNQXQMSLPLKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-14-10-11-23-20(12-14)26-19-5-3-4-17(25-19)18-13-24-22(30-18)27(2)16-8-6-15(7-9-16)21(28)29/h3-5,10-13,15-16H,6-9H2,1-2H3,(H,28,29)(H,23,25,26).
What are the key properties of 4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 423.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58706557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).