6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid

C25H25N5O5S — CID 59415794

About 6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid

6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 59415794) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is 6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 59415794
• Molecular Formula: C25H25N5O5S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.16
• IUPAC Name: 6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid
• SMILES: CCNC(=O)Nc1cc(-c2nc(C)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3CCOC)cn1
• InChI: InChI=1S/C25H25N5O5S/c1-4-26-25(34)29-21-10-16(23-28-14(2)13-36-23)18(11-27-21)15-5-6-20-17(9-15)22(31)19(24(32)33)12-30(20)7-8-35-3/h5-6,9-13H,4,7-8H2,1-3H3,(H,32,33)(H2,26,27,29,34)
• InChIKey: VNKBTGZFEYRUMY-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid (CID 59415794) is 6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3CCOC)cn1.

What is the InChIKey of 6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is VNKBTGZFEYRUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-4-26-25(34)29-21-10-16(23-28-14(2)13-36-23)18(11-27-21)15-5-6-20-17(9-15)22(31)19(24(32)33)12-30(20)7-8-35-3/h5-6,9-13H,4,7-8H2,1-3H3,(H,32,33)(H2,26,27,29,34).

What are the key properties of 6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid?

6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 507.57 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(ethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59415794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).