ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate

C19H21N5O5S2 — CID 11539926

About ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate

ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate (PubChem CID 11539926) has the molecular formula C19H21N5O5S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
• PubChem CID: 11539926
• Molecular Formula: C19H21N5O5S2
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.10
• IUPAC Name: ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3sc(C)nc3C)C2)nc1C
• InChI: InChI=1S/C19H21N5O5S2/c1-5-29-18(26)15-6-13(7-20)16(22-10(15)2)24-8-14(9-24)17(25)23-31(27,28)19-11(3)21-12(4)30-19/h6,14H,5,8-9H2,1-4H3,(H,23,25)
• InChIKey: CMHTWGGAVQSKAL-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 142.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?

The IUPAC name of ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate (CID 11539926) is ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?

The canonical SMILES for ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3sc(C)nc3C)C2)nc1C.

What is the InChIKey of ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?

The InChIKey is CMHTWGGAVQSKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S2/c1-5-29-18(26)15-6-13(7-20)16(22-10(15)2)24-8-14(9-24)17(25)23-31(27,28)19-11(3)21-12(4)30-19/h6,14H,5,8-9H2,1-4H3,(H,23,25).

What are the key properties of ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?

ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 11539926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).