3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide

C22H23ClN4O3S2 — CID 55600225

About 3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide

3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide (PubChem CID 55600225) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide
• PubChem CID: 55600225
• Molecular Formula: C22H23ClN4O3S2
• Molecular Weight: 491.04 g/mol
• Exact Mass: 490.09
• IUPAC Name: 3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide
• SMILES: CC(=O)NCc1ccc(-c2nc(NC(=O)CC(NC(C)=O)c3ccc(Cl)cc3)sc2C)s1
• InChI: InChI=1S/C22H23ClN4O3S2/c1-12-21(19-9-8-17(32-19)11-24-13(2)28)27-22(31-12)26-20(30)10-18(25-14(3)29)15-4-6-16(23)7-5-15/h4-9,18H,10-11H2,1-3H3,(H,24,28)(H,25,29)(H,26,27,30)
• InChIKey: FFSYABRUWVCHRW-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.04
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide?

The IUPAC name of 3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide (CID 55600225) is 3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide.

What is the SMILES notation for 3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide?

The canonical SMILES for 3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide is CC(=O)NCc1ccc(-c2nc(NC(=O)CC(NC(C)=O)c3ccc(Cl)cc3)sc2C)s1.

What is the InChIKey of 3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide?

The InChIKey is FFSYABRUWVCHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c1-12-21(19-9-8-17(32-19)11-24-13(2)28)27-22(31-12)26-20(30)10-18(25-14(3)29)15-4-6-16(23)7-5-15/h4-9,18H,10-11H2,1-3H3,(H,24,28)(H,25,29)(H,26,27,30).

What are the key properties of 3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide?

3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide has a molecular weight of 491.04 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)propanamide is sourced from PubChem (CID 55600225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).