N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide

C22H24N4O6S2 — CID 154669859

About N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide

N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 154669859) has the molecular formula C22H24N4O6S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 154669859
• Molecular Formula: C22H24N4O6S2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.11
• IUPAC Name: N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
• SMILES: CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C4(O)CCOCC4)c3)cs2)c1
• InChI: InChI=1S/C22H24N4O6S2/c1-34(30,31)26-8-5-16(13-26)20(28)23-12-19(27)25-21-24-18(14-33-21)15-3-2-4-17(11-15)22(29)6-9-32-10-7-22/h2-5,8,11,13-14,29H,6-7,9-10,12H2,1H3,(H,23,28)(H,24,25,27)
• InChIKey: WGKHHIMANFWWCR-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 139.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide (CID 154669859) is N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

The canonical SMILES for N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C4(O)CCOCC4)c3)cs2)c1.

What is the InChIKey of N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is WGKHHIMANFWWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S2/c1-34(30,31)26-8-5-16(13-26)20(28)23-12-19(27)25-21-24-18(14-33-21)15-3-2-4-17(11-15)22(29)6-9-32-10-7-22/h2-5,8,11,13-14,29H,6-7,9-10,12H2,1H3,(H,23,28)(H,24,25,27).

What are the key properties of N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 154669859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).