N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide

C28H34N4O3S — CID 87891045

About N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide

N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide (PubChem CID 87891045) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide.

Molecular Properties

• Compound Name: N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide
• PubChem CID: 87891045
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide
• SMILES: CCc1ccc(OC)c(-c2csc(NC(=O)c3ccc(C(=O)CNCC4CCCN4CC)cc3)n2)c1
• InChI: InChI=1S/C28H34N4O3S/c1-4-19-8-13-26(35-3)23(15-19)24-18-36-28(30-24)31-27(34)21-11-9-20(10-12-21)25(33)17-29-16-22-7-6-14-32(22)5-2/h8-13,15,18,22,29H,4-7,14,16-17H2,1-3H3,(H,30,31,34)
• InChIKey: UOPRCJGKJCTYCM-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide?

The IUPAC name of N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide (CID 87891045) is N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide.

What is the SMILES notation for N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide?

The canonical SMILES for N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide is CCc1ccc(OC)c(-c2csc(NC(=O)c3ccc(C(=O)CNCC4CCCN4CC)cc3)n2)c1.

What is the InChIKey of N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide?

The InChIKey is UOPRCJGKJCTYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-4-19-8-13-26(35-3)23(15-19)24-18-36-28(30-24)31-27(34)21-11-9-20(10-12-21)25(33)17-29-16-22-7-6-14-32(22)5-2/h8-13,15,18,22,29H,4-7,14,16-17H2,1-3H3,(H,30,31,34).

What are the key properties of N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide?

N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide has a molecular weight of 506.67 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide is sourced from PubChem (CID 87891045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).