5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid

C22H24N4O3S — CID 158674111

IUPAC5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(=O)Cc2ccc(C(=O)O)nc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C22H24N4O3S/c1-15-9-19(20(27)10-16-5-6-18(21(28)29)23-11-16)26(12-15)13-17-14-30-22(24-17)25-7-3-2-4-8-25/h5-6,9,11-12,14H,2-4,7-8,10,13H2,1H3,(H,28,29)
InChIKeyIEHMWWHJYPDCTD-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.81
Rot. Bonds7

About 5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid

5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid (PubChem CID 158674111) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid
PubChem CID158674111
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(=O)Cc2ccc(C(=O)O)nc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C22H24N4O3S/c1-15-9-19(20(27)10-16-5-6-18(21(28)29)23-11-16)26(12-15)13-17-14-30-22(24-17)25-7-3-2-4-8-25/h5-6,9,11-12,14H,2-4,7-8,10,13H2,1H3,(H,28,29)
InChIKeyIEHMWWHJYPDCTD-UHFFFAOYSA-N
XLogP3.81
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid (CID 158674111) is 5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid is Cc1cc(C(=O)Cc2ccc(C(=O)O)nc2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid?
The InChIKey is IEHMWWHJYPDCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15-9-19(20(27)10-16-5-6-18(21(28)29)23-11-16)26(12-15)13-17-14-30-22(24-17)25-7-3-2-4-8-25/h5-6,9,11-12,14H,2-4,7-8,10,13H2,1H3,(H,28,29).
What are the key properties of 5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid?
5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid has a molecular weight of 424.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158674111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).