2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide

C22H30N4O2S — CID 55798546

About 2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide

2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 55798546) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
• PubChem CID: 55798546
• Molecular Formula: C22H30N4O2S
• Molecular Weight: 414.58 g/mol
• Exact Mass: 414.21
• IUPAC Name: 2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
• SMILES: CC1CCCN(Cc2ccc(NC(=O)Cc3csc(NC(=O)C(C)C)n3)cc2)C1
• InChI: InChI=1S/C22H30N4O2S/c1-15(2)21(28)25-22-24-19(14-29-22)11-20(27)23-18-8-6-17(7-9-18)13-26-10-4-5-16(3)12-26/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,23,27)(H,24,25,28)
• InChIKey: BITKWKBKFOEECX-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide (CID 55798546) is 2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide is CC1CCCN(Cc2ccc(NC(=O)Cc3csc(NC(=O)C(C)C)n3)cc2)C1.

What is the InChIKey of 2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide?

The InChIKey is BITKWKBKFOEECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-15(2)21(28)25-22-24-19(14-29-22)11-20(27)23-18-8-6-17(7-9-18)13-26-10-4-5-16(3)12-26/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,23,27)(H,24,25,28).

What are the key properties of 2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide?

2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 414.58 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-[2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 55798546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).