4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid

C21H23N5O3S — CID 142463484

IUPAC4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)n1
InChIInChI=1S/C21H23N5O3S/c1-14-11-18(19(27)22-16-7-5-15(6-8-16)20(28)29)26(24-14)12-17-13-30-21(23-17)25-9-3-2-4-10-25/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,22,27)(H,28,29)
InChIKeyWXIKZRNVVIWMAC-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.64
Rot. Bonds6

About 4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid

4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid (PubChem CID 142463484) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid
PubChem CID142463484
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)n1
InChIInChI=1S/C21H23N5O3S/c1-14-11-18(19(27)22-16-7-5-15(6-8-16)20(28)29)26(24-14)12-17-13-30-21(23-17)25-9-3-2-4-10-25/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,22,27)(H,28,29)
InChIKeyWXIKZRNVVIWMAC-UHFFFAOYSA-N
XLogP3.64
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid (CID 142463484) is 4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)n1.
What is the InChIKey of 4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid?
The InChIKey is WXIKZRNVVIWMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14-11-18(19(27)22-16-7-5-15(6-8-16)20(28)29)26(24-14)12-17-13-30-21(23-17)25-9-3-2-4-10-25/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,22,27)(H,28,29).
What are the key properties of 4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid?
4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid has a molecular weight of 425.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrazole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142463484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).