5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid

C21H23N5O3S — CID 142463573

IUPAC5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)nc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C21H23N5O3S/c1-14-9-18(19(27)23-15-5-6-17(20(28)29)22-10-15)26(11-14)12-16-13-30-21(24-16)25-7-3-2-4-8-25/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,23,27)(H,28,29)
InChIKeyNZMMWIVINVPUMW-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.64
Rot. Bonds6

About 5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid

5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 142463573) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid
PubChem CID142463573
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)nc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C21H23N5O3S/c1-14-9-18(19(27)23-15-5-6-17(20(28)29)22-10-15)26(11-14)12-16-13-30-21(24-16)25-7-3-2-4-8-25/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,23,27)(H,28,29)
InChIKeyNZMMWIVINVPUMW-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 5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid (CID 142463573) is 5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)nc2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid?
The InChIKey is NZMMWIVINVPUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14-9-18(19(27)23-15-5-6-17(20(28)29)22-10-15)26(11-14)12-16-13-30-21(24-16)25-7-3-2-4-8-25/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid?
5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic 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 5-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 142463573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).