N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide

C27H26N4O5S2 — CID 90655314

About N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide

N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 90655314) has the molecular formula C27H26N4O5S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
• PubChem CID: 90655314
• Molecular Formula: C27H26N4O5S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.13
• IUPAC Name: N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
• SMILES: CCNC(=O)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
• InChI: InChI=1S/C27H26N4O5S2/c1-4-28-24(32)15-20-16-37-27(30-20)31-26(33)19-12-18(25-17(2)6-5-11-29-25)13-22(14-19)36-21-7-9-23(10-8-21)38(3,34)35/h5-14,16H,4,15H2,1-3H3,(H,28,32)(H,30,31,33)
• InChIKey: KMEHSPQCYHMNSS-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 127.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?

The IUPAC name of N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide (CID 90655314) is N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide.

What is the SMILES notation for N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?

The canonical SMILES for N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide is CCNC(=O)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1.

What is the InChIKey of N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?

The InChIKey is KMEHSPQCYHMNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S2/c1-4-28-24(32)15-20-16-37-27(30-20)31-26(33)19-12-18(25-17(2)6-5-11-29-25)13-22(14-19)36-21-7-9-23(10-8-21)38(3,34)35/h5-14,16H,4,15H2,1-3H3,(H,28,32)(H,30,31,33).

What are the key properties of N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?

N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 550.66 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 90655314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).