4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid

C24H27N5O5S — CID 59314620

IUPAC4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid
SMILESCCOC(=O)c1sc(Nc2nc(-c3ccc(C(=O)O)cc3)cc(N3CCCC(CO)C3)n2)nc1C
InChIInChI=1S/C24H27N5O5S/c1-3-34-22(33)20-14(2)25-24(35-20)28-23-26-18(16-6-8-17(9-7-16)21(31)32)11-19(27-23)29-10-4-5-15(12-29)13-30/h6-9,11,15,30H,3-5,10,12-13H2,1-2H3,(H,31,32)(H,25,26,27,28)
InChIKeyPPAOFCXVOXXDOD-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.74
Rot. Bonds8

About 4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid

4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid (PubChem CID 59314620) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid
PubChem CID59314620
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid
SMILESCCOC(=O)c1sc(Nc2nc(-c3ccc(C(=O)O)cc3)cc(N3CCCC(CO)C3)n2)nc1C
InChIInChI=1S/C24H27N5O5S/c1-3-34-22(33)20-14(2)25-24(35-20)28-23-26-18(16-6-8-17(9-7-16)21(31)32)11-19(27-23)29-10-4-5-15(12-29)13-30/h6-9,11,15,30H,3-5,10,12-13H2,1-2H3,(H,31,32)(H,25,26,27,28)
InChIKeyPPAOFCXVOXXDOD-UHFFFAOYSA-N
XLogP3.74
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid (CID 59314620) is 4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid is CCOC(=O)c1sc(Nc2nc(-c3ccc(C(=O)O)cc3)cc(N3CCCC(CO)C3)n2)nc1C.
What is the InChIKey of 4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid?
The InChIKey is PPAOFCXVOXXDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-3-34-22(33)20-14(2)25-24(35-20)28-23-26-18(16-6-8-17(9-7-16)21(31)32)11-19(27-23)29-10-4-5-15(12-29)13-30/h6-9,11,15,30H,3-5,10,12-13H2,1-2H3,(H,31,32)(H,25,26,27,28).
What are the key properties of 4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid?
4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid has a molecular weight of 497.58 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 59314620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).