4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid

C19H20N6O3S2 — CID 46185366

IUPAC4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2snnc2C)c1C(=O)O
InChIInChI=1S/C19H20N6O3S2/c1-10-12(8-20-19(21-10)25-6-4-3-5-7-25)13-9-29-17(14(13)18(27)28)22-16(26)15-11(2)23-24-30-15/h8-9H,3-7H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyMXNZKANTIVLZMQ-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.61
Rot. Bonds5

About 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 46185366) has the molecular formula C19H20N6O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID46185366
Molecular FormulaC19H20N6O3S2
Molecular Weight444.54 g/mol
Exact Mass444.10
IUPAC Name4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2snnc2C)c1C(=O)O
InChIInChI=1S/C19H20N6O3S2/c1-10-12(8-20-19(21-10)25-6-4-3-5-7-25)13-9-29-17(14(13)18(27)28)22-16(26)15-11(2)23-24-30-15/h8-9H,3-7H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyMXNZKANTIVLZMQ-UHFFFAOYSA-N
XLogP3.61
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid (CID 46185366) is 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid is Cc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2snnc2C)c1C(=O)O.
What is the InChIKey of 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is MXNZKANTIVLZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S2/c1-10-12(8-20-19(21-10)25-6-4-3-5-7-25)13-9-29-17(14(13)18(27)28)22-16(26)15-11(2)23-24-30-15/h8-9H,3-7H2,1-2H3,(H,22,26)(H,27,28).
What are the key properties of 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 444.54 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 46185366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).